benzyl(hexadecan-2-yl)dimethylazanium chloride

• ChemBase ID: 109097
• Molecular Formular: C25H46ClN
• Molecular Mass: 396.09244
• Monoisotopic Mass: 395.33187816
• SMILES: [Cl-].CCCCCCCCCCCCCCC(C)[N+](C)(C)Cc1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCCC([N+](Cc1ccccc1)(C)C)C.[Cl-]
• InChI: InChI=1S/C25H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-17-20-24(2)26(3,4)23-25-21-18-16-19-22-25;/h16,18-19,21-22,24H,5-15,17,20,23H2,1-4H3;1H/q+1;/p-1
• InChIKey: DTIJUCDWVWSCHZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(hexadecan-2-yl)dimethylazanium chloride
• IUPAC Traditional name: benzyl(hexadecan-2-yl)dimethylazanium chloride
• Synonyms: CETYLDIMETHYLBENZYLAMMONIUM CHLORIDE

Database IDs

• CAS Number: 30251-10-6
• PubChem SID: 162095042
• PubChem CID: 121769

CALCULATED PROPERTIES

• Acid pKa: 18.779453
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.383035
• LogD (pH = 7.4): 4.383035
• Log P: 4.383035
• Molar Refractivity: 129.4177 cm^3
• Polarizability: 46.90895 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209840

MP Biomedicals Rare Chemical collection