[4-(4-chlorophenyl)butyl]diethylheptylazanium

• ChemBase ID: 126632
• Molecular Formular: C21H37ClN+
• Molecular Mass: 338.97818
• Monoisotopic Mass: 338.26145287
• SMILES: Clc1ccc(cc1)CCCC[N+](CC)(CC)CCCCCCC
• Canonical SMILES: CCCCCCC[N+](CCCCc1ccc(cc1)Cl)(CC)CC
• InChI: InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
• InChIKey: WPSYTTKBGAZSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-chlorophenyl)butyl]diethylheptylazanium
• IUPAC Traditional name: clofilium
• Synonyms: Clofilium

Database IDs

• CAS Number: 68379-02-2
• PubChem SID: 162220962
• PubChem CID: 2798
• CHEMBL: 9484
• Chemspider ID: 2696
• MeSH Name: clofilium
• Unique Ingredient Identifier: 847G178BMC
• Wikipedia Title: Clofilium

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.90537
• LogD (pH = 7.4): 2.90537
• Log P: 2.90537
• Molar Refractivity: 116.4499 cm^3
• Polarizability: 41.23656 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true