3-hexyl-1,2-dimethyl-1H-imidazol-3-ium bromide

• ChemBase ID: 798618
• Molecular Formular: C11H21BrN2
• Molecular Mass: 261.20184
• Monoisotopic Mass: 260.08881068
• SMILES: [n+]1(c(n(cc1)C)C)CCCCCC.[Br-]
• Canonical SMILES: CCCCCC[n+]1ccn(c1C)C.[Br-]
• InChI: InChI=1S/C11H21N2.BrH/c1-4-5-6-7-8-13-10-9-12(3)11(13)2;/h9-10H,4-8H2,1-3H3;1H/q+1;/p-1
• InChIKey: KTUDCAXDKIVTNY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-1,2-dimethyl-1H-imidazol-3-ium bromide
• IUPAC Traditional name: 1-hexyl-2,3-dimethylimidazol-1-ium bromide
• Synonyms: 1-hexyl-2,3-dimethylimidazolium bromide

Database IDs

• CAS Number: 411222-01-0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.6176789
• LogD (pH = 7.4): -1.6176789
• Log P: -1.6176789
• Molar Refractivity: 67.1347 cm^3
• Polarizability: 21.897806 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%