1-hexadecyl-3-methyl-1H-imidazol-3-ium bromide

• ChemBase ID: 798502
• Molecular Formular: C20H39BrN2
• Molecular Mass: 387.44106
• Monoisotopic Mass: 386.22966126
• SMILES: [n+]1(cn(cc1)CCCCCCCCCCCCCCCC)C.[Br-]
• Canonical SMILES: CCCCCCCCCCCCCCCCn1cc[n+](c1)C.[Br-]
• InChI: InChI=1S/C20H39N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;/h18-20H,3-17H2,1-2H3;1H/q+1;/p-1
• InChIKey: QPERNWXRUSFVPU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexadecyl-3-methyl-1H-imidazol-3-ium bromide
• IUPAC Traditional name: 3-hexadecyl-1-methylimidazol-1-ium bromide
• Synonyms: 1-methyl-3-hexadecylimidazolium bromide

Database IDs

• CAS Number: 132361-22-9

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1888466
• LogD (pH = 7.4): 3.1888466
• Log P: 3.1888466
• Molar Refractivity: 97.9383 cm^3
• Polarizability: 38.59318 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%