Benzododecinium Bromide

CAS 7281-04-1  ·  C₂₁H₃₈BrN  ·  MW 384.4 g/mol

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3D model Benzododecinium Bromide, CAS 7281-04-1, molecular formula C₂₁H₃₈BrN, molar mass 384.4 g/mol
About Benzododecinium Bromide

Benzododecinium Bromide is a chemical compound registered under number CAS 7281-04-1, with the molecular formula C₂₁H₃₈BrN, and a molar mass of 384.4 g/mol.

The molecule contains 61 atoms connected by 60 chemical bonds. The full systematic IUPAC name of this compound is benzyl-dodecyl-dimethylazanium bromide. 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 = 0 Ų, 0 donors and 1 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 formulaC₂₁H₃₈BrN
Molar mass384.4 g/mol
IUPACbenzyl-dodecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-]
InChIKeyKHSLHYAUZSPBIU-UHFFFAOYSA-M
logP (XLogP3)—
PSA0 Ų
HBD / HBA0 / 1
PubChem CIDCID 23705 ↗
GHS safety

Signal word: Danger

GHS05
GHS05
GHS06
GHS06
GHS07
GHS07
GHS09
GHS09

H314 — Causes severe skin burns and eye damage

H318 — Causes serious eye damage

H302 — Harmful if swallowed

H312 — Harmful in contact with skin

Scientific literature

Related literature

8 articles · 4 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 8)

2023: number of articles 120232024: number of articles 320242026: number of articles 42026

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
Benzododecinium bromide · Sterinol · N-Benzyl-N,N-dimethyldodecan-1-aminium bromide · Bacfor BL · Lauralkonium bromide · Sinnoquat BL 80 · Sinnoquat BL 95 · Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, bromide · Ammonyl BR 1244 · Caswell No. 416B · Dodecyl dimethyl benzyl ammonium bromide · N-Dodecyl-N,N-dimethylbenzenemethanaminium bromide · IRY12B2TQ6 · Dimethyl laurylbenzene ammonium bromide · Ammonium, benzyldodecyldimethyl-, bromide
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
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
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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/23705
  8. 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)
Benzododecinium Bromide (CAS 7281-04-1), C₂₁H₃₈BrN - 3D ball-and-stick molecular model, engraved element symbols (C H Br N), MolGod STL previewDownload image

MG-STL-7281-04-1-ENGRAVED · 681,220 △ · 32 MB · SHA-256 c4aa10043785d74b

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Benzododecinium Bromide (CAS 7281-04-1), C₂₁H₃₈BrN - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-7281-04-1-NORMAL · 25,568 △ · 1 MB · SHA-256 b1138a8dbd6469ae

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Model
Benzododecinium Bromide · 7281-04-1
InChIKey
KHSLHYAUZSPBIU-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Benzododecinium Bromide (CAS 7281-04-1)
License & provenance record
Benzododecinium Bromide (CAS 7281-04-1) →
MolGod molecule record
Benzododecinium Bromide →
Source data
PubChem CID 23705 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
b1138a8dbd6469aec797ce7520cf179eedcb2c28b2828f4dbab680191b4ba946
MD5 (STL)
1d412912e6e13bef6c2b1fdb2e1be3a4
Model identifier
MG-STL-7281-04-1
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.

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