benzyl(dodecyl)bis(2-hydroxyethyl)azanium chloride

• ChemBase ID: 126098
• Molecular Formular: C23H42ClNO2
• Molecular Mass: 400.03808
• Monoisotopic Mass: 399.29040727
• SMILES: [Cl-].OCC[N+](CCO)(Cc1ccccc1)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC[N+](Cc1ccccc1)(CCO)CCO.[Cl-]
• InChI: InChI=1S/C23H42NO2.ClH/c1-2-3-4-5-6-7-8-9-10-14-17-24(18-20-25,19-21-26)22-23-15-12-11-13-16-23;/h11-13,15-16,25-26H,2-10,14,17-22H2,1H3;1H/q+1;/p-1
• InChIKey: UUSQFLGKGQEVCM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(dodecyl)bis(2-hydroxyethyl)azanium chloride
• IUPAC Traditional name: benzyl(dodecyl)bis(2-hydroxyethyl)azanium chloride
• Synonyms: benzyl-dodecyl-bis(2-hydroxyethyl)ammonium chloride; Benzoxonium chloride

Database IDs

• CAS Number: 19379-90-9
• PubChem SID: 162220439
• PubChem CID: 29563
• ATC CODE: D08AJ05; A01AB14
• Chemspider ID: 27483
• Unique Ingredient Identifier: 12IMO9R11X
• Wikipedia Title: Benzoxonium_chloride

CALCULATED PROPERTIES

• Acid pKa: 13.66598
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2525504
• LogD (pH = 7.4): 1.2525548
• Log P: 1.2525502
• Molar Refractivity: 123.7805 cm^3
• Polarizability: 44.360268 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true