bis(decyl)dimethylazanium

• ChemBase ID: 3834
• Molecular Formular: C22H48N+
• Molecular Mass: 326.62322
• Monoisotopic Mass: 326.37867554
• SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCC[N+](CCCCCCCCCC)(C)C
• InChI: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1
• InChIKey: JGFDZZLUDWMUQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(decyl)dimethylazanium
• IUPAC Traditional name: @didecyl-dimethyl-ammonium
• Synonyms: Didecyl-Dimethyl-Ammonium

Database IDs

• PubChem SID: 160967271; 46504890
• PubChem CID: 16958

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0104547
• LogD (pH = 7.4): 4.0104547
• Log P: 4.0104547
• Molar Refractivity: 118.8609 cm^3
• Polarizability: 42.816418 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.54
• LOG S: -7.97
• Solubility (Water): 3.91e-06 g/l

DETAILS

DrugBank - DB04221

Drug information: experimental