hexadecyltrimethylazanium

• ChemBase ID: 1492
• Molecular Formular: C19H42N+
• Molecular Mass: 284.54348
• Monoisotopic Mass: 284.33172535
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C
• Canonical 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

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyltrimethylazanium
• IUPAC Traditional name: cetyl-trimethyl-ammonium
• Synonyms: Cetyl-Trimethyl-Ammonium

Database IDs

• CAS Number: 57-09-0
• PubChem SID: 160964951; 46507665
• PubChem CID: 2681

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6865559
• LogD (pH = 7.4): 2.6865559
• Log P: 2.6865559
• Molar Refractivity: 104.9873 cm^3
• Polarizability: 37.275402 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.48
• LOG S: -7.79
• Solubility (Water): 5.24e-06 g/l

PROPERTIES

Physical Property

• Solubility: 100 mg/mL [MERCK INDEX (1996)]

DETAILS

DrugBank - DB01718

Drug information: experimental