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

• ChemBase ID: 798419
• Molecular Formular: C7H13BrN2
• Molecular Mass: 205.09552
• Monoisotopic Mass: 204.02621043
• SMILES: [n+]1(c(n(cc1)C)C)CC.[Br-]
• Canonical SMILES: CC[n+]1ccn(c1C)C.[Br-]
• InChI: InChI=1S/C7H13N2.BrH/c1-4-9-6-5-8(3)7(9)2;/h5-6H,4H2,1-3H3;1H/q+1;/p-1
• InChIKey: GITMVCYKHULLDM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98892-76-3

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.4739072
• LogD (pH = 7.4): -3.4739072
• Log P: -3.4739072
• Molar Refractivity: 48.8077 cm^3
• Polarizability: 14.520109 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%