CAS 7281-04-1 · C₂₁H₃₈BrN · MolGod PREDICTED 3D molecular model (computed by MolGod Scientific, not verified)
Benzododecinium Bromide (CAS 7281-04-1) — MolGod molecule record: properties, safety, literature and sources for this substance.
No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.
This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.
undetermined.
A Creative Commons license may only be applied by a party holding the necessary
rights, so this record documents provenance but does not yet grant a license.| Model identifier | MG-STL-7281-04-1
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|---|---|
| CAS Registry Number | 7281-04-1 |
| Name source | cache cas-*.json field "title" (angielski) |
| Molecular formula | C₂₁H₃₈BrN |
| PubChem CID | 23705 |
| InChIKey | KHSLHYAUZSPBIU-UHFFFAOYSA-M |
| Wikidata | Q4890794 |
| MolGod molecule record | Benzododecinium Bromide (CAS 7281-04-1) — molecule record |
| Source | PubChem (source record type not recorded for this substance) |
|---|---|
| Endpoint | Not recorded in the MolGod cache entry for this substance. |
| Dimensionality | 2d |
| Retrieved | 2026-09-02 02:42:07 |
| Atoms / bonds | 61 / 60 |
| Modification | PREDICTED geometry. Atomic coordinates were computed by MolGod Scientific (RDKit ETKDGv3 + force field) from the structural formula, because no source 3-D conformer was available. They are not measured, not from PubChem and not verified. |
Rendered from this exact STL file, not from a second source.
Single material — the STL format carries no colour channel. Colours in the preview are assigned by the renderer from the element palette and are not part of the downloadable geometry.
The element symbol is cut into the sphere, not printed on it. That single difference is what this variant is for.
Why the preview looks the way it does. A carved letter has no colour of its own — on a pale atom it would disappear into the highlight. The preview is rendered from the mesh itself with ray-traced cavity shading, so recesses darken because they are recessed, not because we painted them. What you see is the geometry you will receive. The element colours follow the same palette as the interactive viewer on this site, so the model and the viewer never disagree about what an atom is.
Element symbols are recessed into the atom spheres. Mesh: 681,220 triangles versus 25,568.
Download engraved variant:
molgod-7281-04-1-engraved.stl (32 MB)
SHA-256 c4aa10043785d74bad457d4d490effdfee9f88718344a744b13392c2122573c5
Validation: mesh validity check PASS before publication (2026-10-14); external cross-check NOT PERFORMED for this model
Recommended print scale: FDM (0.4 mm nozzle, 0.2 mm layer) at least 7.2 mm per Å (model about 118 mm across); resin printer (50 µm) at least 1.7 mm per Å (about 28 mm). Below this scale the engraved symbols become too fine to print. The printer limits are typical values assumed by MolGod, not a test of your printer.
| Format | STL (binary). Coordinate convention: ångström (Å) — STL itself stores no unit metadata. Slicers read STL as millimetres by default, so set the scale deliberately before printing. |
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| Print scale | Recommended print scale: FDM (0.4 mm nozzle, 0.2 mm layer) at least 3.4 mm per Å (model about 72 mm across); resin printer (50 µm) at least 0.5 mm per Å (about 11 mm). Below this scale the thinnest bond cylinders become too thin to print. The printer limits are typical values assumed by MolGod, not a test of your printer. |
| Download | molgod-7281-04-1.stl (1 MB) |
| SHA-256 | b1138a8dbd6469aec797ce7520cf179eedcb2c28b2828f4dbab680191b4ba946 |
| MD5 | 1d412912e6e13bef6c2b1fdb2e1be3a4 |
| Size | 1,278,484 bytes |
| Triangles | 25,568 |
| Mesh | 61 atom spheres + 63 bond cylinders (one, two or three per bond, by bond order), each a closed outward-oriented solid; the solids intersect by design. |
| Atomic radii | van der Waals radii from the versioned MolGod table MG2, values from Bondi 1964 (doi:10.1021/j100785a001), checked against the original publication: Table I, p. 443. Used in this model: Br 1.85 ņ, C 1.70 Å, H 1.20 Å, N 1.55 Å. †Br: 1.85 Å as printed in the original (Bondi 1964, Table I, p. 443); later compilations quote Mantina 2009 Table 12 (doi:10.1021/jp8111556): 1.83 Å; Alvarez 2013 Table 1 (doi:10.1039/c3dt50599e): 1.83 Å. We use the value printed in the original. The file header declares vdw:MG2.Sphere scale and bond radius are presentation parameters, not chemical quantities. |
| Exporter | MolGod STL Exporter build 48804cd20b0d |
| Validator | mesh validity check PASS before publication (2026-10-14); external cross-check (trimesh/numpy-stl) NOT PERFORMED for this model |
| Generated | 2026-10-14T19:57:14Z |
| License | CC BY-SA 4.0 International |
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| Creator | MolGod Scientific |
| Required attribution | "Benzododecinium Bromide (CAS 7281-04-1) — PREDICTED 3D molecular model (computed by MolGod Scientific, not verified)" by MolGod Scientific. PREDICTED geometry: conformer computed by MolGod Scientific with RDKit (ETKDGv3) from the PubChem structural formula, NOT verified against measured data; rendered as a triangulated mesh (van der Waals spheres and bond cylinders). LICENCE NOT YET GRANTED: source rights are not established, so no Creative Commons licence is asserted for this model. Provenance: https://molgod.org/licenses/stl/7281-04-1/ |
| Wikimedia Commons tag | {{Cc-by-sa-4.0}} |
| Source representation | PubChem record used for identity and connectivity only (SMILES, InChIKey). no source 3D conformer was available to MolGod for this substance; the geometry is a PREDICTED conformer computed by MolGod Scientific and is not verified. |
| Source rights basis | NCBI Molecular Data Usage Policy. NCBI does not itself restrict use or redistribution of molecular data, but does not transfer rights that individual depositors may hold. |
| Rights assessment | undetermined — MolGod's own determination that this computed conformer may serve as the geometric basis of a derived mesh. This is not a licence grant by the source. The measured basis is that the conformer is computed by PubChem rather than deposited by a third party. A formal legal assessment of downstream rights has not been carried out; that risk is accepted explicitly and recorded in the MolGod decision register (2026-09-25). |
| Assessment scope | This assessment covers only the computed 3D conformer used as geometric input. It does not extend to depositor data obtained from PubChem — names, spectra, physicochemical values or anything else. |
| Source URL | PubChem CID 23705 |
| Source license terms | NCBI Policies and Disclaimers |
| Source licensing guidance | PubChem data downloads & licensing — PubChem states that an individual data source may provide its own licence terms and that these should be checked per source. This model uses a PubChem-computed conformer, not depositor-supplied data. |
| Attribution URL | https://molgod.org/molecule/7281-04-1/ |
| License & provenance URL | https://molgod.org/licenses/stl/7281-04-1/ |
| Scope | This license applies to the MolGod-created STL mesh, not automatically to third-party source material. |
| Licence terms & attribution | MolGod licence and attribution rules → |
Licence grant. MolGod Scientific, the creator and
copyright holder of the STL mesh MG-STL-7281-04-1
(SHA-256 b1138a8dbd6469aec797ce7520cf179eedcb2c28b2828f4dbab680191b4ba946),
hereby releases it under the CC BY-SA 4.0 International licence. The release covers the MolGod-created
mesh only, not third-party source material (see Scope above).
The license above is the legal instrument and is granted by its official Creative Commons deed. This page is the MolGod provenance record for the artefact; it documents the source and the pipeline, and does not impose any condition beyond those of the license itself.