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

• ChemBase ID: 798285
• Molecular Formular: C18H35BrN2
• Molecular Mass: 359.3879
• Monoisotopic Mass: 358.19836113
• SMILES: [n+]1(cn(cc1)C)CCCCCCCCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCCCCCCCC[n+]1ccn(c1)C.[Br-]
• InChI: InChI=1S/C18H35N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17-16-19(2)18-20;/h16-18H,3-15H2,1-2H3;1H/q+1;/p-1
• InChIKey: ZKPSZHWFVLHSJM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-tetradecyl-1H-imidazol-3-ium bromide
• IUPAC Traditional name: 3-methyl-1-tetradecylimidazol-1-ium bromide
• Synonyms: 1-tetradecyl-3-methylimidazolium bromide

Database IDs

• CAS Number: 471907-87-6

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2997093
• LogD (pH = 7.4): 2.2997093
• Log P: 2.2997093
• Molar Refractivity: 88.7363 cm^3
• Polarizability: 34.899952 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%