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

• ChemBase ID: 798552
• Molecular Formular: C15H29BrN2
• Molecular Mass: 317.30816
• Monoisotopic Mass: 316.15141094
• SMILES: [n+]1(c(n(cc1)C)C)CCCCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCCCC[n+]1ccn(c1C)C.[Br-]
• InChI: InChI=1S/C15H29N2.BrH/c1-4-5-6-7-8-9-10-11-12-17-14-13-16(3)15(17)2;/h13-14H,4-12H2,1-3H3;1H/q+1;/p-1
• InChIKey: AIRABDWLEWAYBF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21054-79-5

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.16059573
• LogD (pH = 7.4): 0.16059573
• Log P: 0.16059573
• Molar Refractivity: 85.5387 cm^3
• Polarizability: 29.2806 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%