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

• ChemBase ID: 798388
• Molecular Formular: C10H19BrN2
• Molecular Mass: 247.17526
• Monoisotopic Mass: 246.07316062
• SMILES: [n+]1(cn(cc1)C)CCCCCC.[Br-]
• Canonical SMILES: CCCCCC[n+]1ccn(c1)C.[Br-]
• InChI: InChI=1S/C10H19N2.BrH/c1-3-4-5-6-7-12-9-8-11(2)10-12;/h8-10H,3-7H2,1-2H3;1H/q+1;/p-1
• InChIKey: BGSUDDILQRFOKZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85100-78-3

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.2568401
• LogD (pH = 7.4): -1.2568401
• Log P: -1.2568401
• Molar Refractivity: 51.9283 cm^3
• Polarizability: 20.13241 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%