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

• ChemBase ID: 798320
• Molecular Formular: C12H23BrN2
• Molecular Mass: 275.22842
• Monoisotopic Mass: 274.10446075
• SMILES: [n+]1(cn(cc1)C)CCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCC[n+]1ccn(c1)C.[Br-]
• InChI: InChI=1S/C12H23N2.BrH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1
• InChIKey: URVSXZLUUCVGQM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61545-99-1

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.36770278
• LogD (pH = 7.4): -0.36770278
• Log P: -0.36770278
• Molar Refractivity: 61.1303 cm^3
• Polarizability: 23.823328 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%