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

• ChemBase ID: 798321
• Molecular Formular: C13H25BrN2
• Molecular Mass: 289.255
• Monoisotopic Mass: 288.12011081
• SMILES: [n+]1(c(n(cc1)C)C)CCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCC[n+]1ccn(c1C)C.[Br-]
• InChI: InChI=1S/C13H25N2.BrH/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;/h11-12H,4-10H2,1-3H3;1H/q+1;/p-1
• InChIKey: TYWZIJAGACLXPS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61546-09-6

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.7285416
• LogD (pH = 7.4): -0.7285416
• Log P: -0.7285416
• Molar Refractivity: 76.3367 cm^3
• Polarizability: 25.588835 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%