3-butyl-1-methyl-1H-imidazol-3-ium iodide

• ChemBase ID: 798343
• Molecular Formular: C8H15IN2
• Molecular Mass: 266.12257
• Monoisotopic Mass: 266.02799649
• SMILES: [n+]1(cn(cc1)C)CCCC.[I-]
• Canonical SMILES: CCCC[n+]1ccn(c1)C.[I-]
• InChI: InChI=1S/C8H15N2.HI/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1
• InChIKey: XREPTGNZZKNFQZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: C4mim iodide
• Synonyms: 1-butyl-3-methylimidazolium iodide

Database IDs

• CAS Number: 65039-05-6

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.1459775
• LogD (pH = 7.4): -2.1459775
• Log P: -2.1459775
• Molar Refractivity: 42.7263 cm^3
• Polarizability: 16.442808 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%