Behentrimonium Methosulfate
CAS 81646-13-1 · C₂₆H₅₇NO₄S · MW 479.8 g/mol
About Behentrimonium Methosulfate
Behentrimonium Methosulfate is a chemical compound registered under number CAS 81646-13-1, with the molecular formula C₂₆H₅₇NO₄S, and a molar mass of 479.8 g/mol.
The molecule contains 89 atoms connected by 87 chemical bonds. The full systematic IUPAC name of this compound is docosyl(trimethyl)azanium;methyl sulfate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.
In terms of physicochemical properties, polar surface area PSA = 74.8 Ų, 0 donors and 4 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.
Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.
Physicochemical properties
| Molecular formula | C₂₆H₅₇NO₄S |
| Molar mass | 479.8 g/mol |
| IUPAC | docosyl(trimethyl)azanium;methyl sulfate |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.COS(=O)(=O)[O-] |
| InChIKey | QIVLQXGSQSFTIF-UHFFFAOYSA-M |
| logP (XLogP3) | — |
| PSA | 74.8 Ų |
| HBD / HBA | 0 / 4 |
| PubChem CID | CID 157846 ↗ |
GHS safety
Signal word: Danger
H315 — Causes skin irritation
H318 — Causes serious eye damage
H373 — May cause damage to organs through prolonged or repeated exposure
H400 — Very toxic to aquatic life
Scientific literature
Brak articles naukowych dla CAS 81646-13-1 w PubMed / OpenAlex / Semantic Scholar.
Synonyms
Data sources
- 📊 PubChem CID 157846 — NIH
- 🔬 NIST WebBook — spectroscopy
- 🌐 Wikidata
- 💊 ChEMBL — bioactivity
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data
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.
Methods and references
- RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
- Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
- Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
- Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
- Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
- Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
- Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/157846
- Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
MG-STL-81646-13-1-ENGRAVED · 954,362 △ · 46 MB · SHA-256 1be37f5b6ab145ec
MG-STL-81646-13-1-NORMAL · 37,024 △ · 2 MB · SHA-256 638002c1dfbcaec0
- Model
- Behentrimonium Methosulfate ·
81646-13-1 - InChIKey
- QIVLQXGSQSFTIF-UHFFFAOYSA-M
- License
- CC BY-SA 4.0 International (source rights undetermined — not yet granted)
- Attribution
- MolGod Scientific — Behentrimonium Methosulfate (CAS 81646-13-1)
- License & provenance record
- Behentrimonium Methosulfate (CAS 81646-13-1) →
- MolGod molecule record
- Behentrimonium Methosulfate →
- Source data
- PubChem CID 157846 ↗
- Model information
- STL generated by MolGod ·
MolGod STL Exporter build 48804cd20b0d· generated 2026-10-14 - SHA-256 (STL)
- 638002c1dfbcaec0d194109d8408101204d14fa948ef5592a12db0af305d6da4
- MD5 (STL)
- d0a3ee0046014557fd1cebcad8e64e78
- Model identifier
- MG-STL-81646-13-1
- Transformation
- MolGod Scientific ball-and-stick mesh
- Changes
- PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
- Wikimedia Commons
- not published yet
This license applies to the MolGod-created STL mesh, not automatically to third-party source material.