Cetrimonium

C₁₉H₄₂N+ — CID 2681

About Cetrimonium

Cetrimonium (PubChem CID 2681) has the molecular formula C₁₉H₄₂N+ and a molecular weight of 284.55 g/mol. Its IUPAC name is hexadecyl(trimethyl)azanium.

Molecular Properties

• Compound Name: Cetrimonium
• PubChem CID: 2681
• Molecular Formula: C₁₉H₄₂N+
• Molecular Weight: 284.55 g/mol
• Exact Mass: 284.33
• IUPAC Name: hexadecyl(trimethyl)azanium
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C
• InChI: InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1
• InChIKey: RLGQACBPNDBWTB-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 0.00 Ų
• Rotatable Bonds: 15
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	284.55
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 Cetrimonium?

The IUPAC name of Cetrimonium (CID 2681) is hexadecyl(trimethyl)azanium.

What is the SMILES notation for Cetrimonium?

The canonical SMILES for Cetrimonium is CCCCCCCCCCCCCCCC[N+](C)(C)C.

What is the InChIKey of Cetrimonium?

The InChIKey is RLGQACBPNDBWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1.

What are the key properties of Cetrimonium?

Cetrimonium has a molecular weight of 284.55 g/mol, XLogP of 6.17, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Cetrimonium is sourced from PubChem (CID 2681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2681 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3082 — approved-drug record (CC BY-SA 4.0)

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