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

• ChemBase ID: 798541
• Molecular Formular: C14H27BrN2
• Molecular Mass: 303.28158
• Monoisotopic Mass: 302.13576087
• SMILES: [n+]1(cn(cc1)C)CCCCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCCCC[n+]1ccn(c1)C.[Br-]
• InChI: InChI=1S/C14H27N2.BrH/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;/h12-14H,3-11H2,1-2H3;1H/q+1;/p-1
• InChIKey: HOISBTKPPVRFDS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 188589-32-4

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.52143455
• LogD (pH = 7.4): 0.52143455
• Log P: 0.52143455
• Molar Refractivity: 70.3323 cm^3
• Polarizability: 27.515057 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%