trimethyl[6-(trimethylazaniumyl)hexyl]azanium

• ChemBase ID: 127683
• Molecular Formular: C12H30N2++
• Molecular Mass: 202.38
• Monoisotopic Mass: 202.24089897
• SMILES: C(CCCC[N+](C)(C)C)C[N+](C)(C)C
• Canonical SMILES: C[N+](CCCCCC[N+](C)(C)C)(C)C
• InChI: InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2
• InChIKey: VZJFGSRCJCXDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[6-(trimethylazaniumyl)hexyl]azanium
• IUPAC Traditional name: hexamethonium
• Synonyms: Hexamethonium

Database IDs

• CAS Number: 60-26-4
• PubChem SID: 162222001
• PubChem CID: 3604
• CHEMBL: 105608
• Chemspider ID: 3478
• Unique Ingredient Identifier: 3C9PSP36Z2
• Wikipedia Title: Hexamethonium

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -6.6493993
• LogD (pH = 7.4): -6.6493993
• Log P: -6.6493993
• Molar Refractivity: 88.5464 cm^3
• Polarizability: 25.790108 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Rx-only
• Pregnancy Category: D