Benzethonium Chloride
CAS 121-54-0 · C₂₇H₄₂ClNO₂ · MW 448.1 g/mol
Model views
ball-and-stick 3D model 
skeletal 3D model 
space-filling 3D model 
2D structure
© 2026 MolGod.org. All rights reserved. · Image rights
About Benzethonium Chloride
Benzethonium Chloride is a chemical compound registered under number CAS 121-54-0, with the molecular formula C₂₇H₄₂ClNO₂, and a molar mass of 448.1 g/mol.
The molecule contains 73 atoms connected by 73 chemical bonds. The full systematic IUPAC name of this compound is benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride. 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 = 18.5 Ų, 0 donors and 3 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 | C₂₇H₄₂ClNO₂ |
| Molar mass | 448.1 g/mol |
| IUPAC | benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium chloride |
| SMILES | CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-] |
| InChIKey | UREZNYTWGJKWBI-UHFFFAOYSA-M |
| logP (XLogP3) | — |
| PSA | 18.5 Ų |
| HBD / HBA | 0 / 3 |
| PubChem CID | CID 8478 ↗ |
GHS safety
Signal word: Warning
H301 — Toxic if swallowed
H314 — Causes severe skin burns and eye damage
H400 — Very toxic to aquatic life
H410 — Very toxic to aquatic life with long lasting effects
H302 — Harmful if swallowed
H315 — Causes skin irritation
H319 — Causes serious eye irritation
Scientific literature
Brak articles naukowych dla CAS 121-54-0 w PubMed / OpenAlex / Semantic Scholar.
Synonyms
Data sources
- 📊 PubChem CID 8478 — 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/8478
- 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-121-54-0-ENGRAVED · 853,306 △ · 41 MB · SHA-256 010fba381f227614
- Model
- Benzethonium Chloride ·
121-54-0 - InChIKey
- UREZNYTWGJKWBI-UHFFFAOYSA-M
- License
- CC BY-SA 4.0 International (source rights undetermined — not yet granted)
- Attribution
- MolGod Scientific — Benzethonium Chloride (CAS 121-54-0)
- License & provenance record
- Benzethonium Chloride (CAS 121-54-0) →
- MolGod molecule record
- Benzethonium Chloride →
- Source data
- PubChem CID 8478 ↗
- Model information
- STL generated by MolGod ·
MolGod STL Exporter build 48804cd20b0d· generated 2026-10-14 - SHA-256 (STL)
- 5f68a7072b2d5d589abe3c089ab76ed7026828db66fd764fbc6575a10690236d
- MD5 (STL)
- 8fdbde1d8fc590d1f42939da4eead949
- Model identifier
- MG-STL-121-54-0
- 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.