Benzethonium

C₂₇H₄₂NO₂+ — CID 2335

About Benzethonium

Benzethonium (PubChem CID 2335) has the molecular formula C₂₇H₄₂NO₂+ and a molecular weight of 412.64 g/mol. Its IUPAC name is benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium.

Molecular Properties

• Compound Name: Benzethonium
• PubChem CID: 2335
• Molecular Formula: C₂₇H₄₂NO₂+
• Molecular Weight: 412.64 g/mol
• Exact Mass: 412.32
• IUPAC Name: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
• SMILES: CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
• InChI: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
• InChIKey: SIYLLGKDQZGJHK-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.64
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Benzethonium?

The IUPAC name of Benzethonium (CID 2335) is benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium.

What is the SMILES notation for Benzethonium?

The canonical SMILES for Benzethonium is CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.

What is the InChIKey of Benzethonium?

The InChIKey is SIYLLGKDQZGJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1.

What are the key properties of Benzethonium?

Benzethonium has a molecular weight of 412.64 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Benzethonium is sourced from PubChem (CID 2335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2335 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3018 — approved-drug record (CC BY-SA 4.0)

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