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

• ChemBase ID: 798496
• Molecular Formular: C7H13IN2
• Molecular Mass: 252.09599
• Monoisotopic Mass: 252.01234643
• SMILES: [n+]1(cn(cc1)CCC)C.[I-]
• Canonical SMILES: CCCn1cc[n+](c1)C.[I-]
• InChI: InChI=1S/C7H13N2.HI/c1-3-4-9-6-5-8(2)7-9;/h5-7H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: IVCMUVGRRDWTDK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-methyl-3-propylimidazol-1-ium iodide
• Synonyms: 1-methyl-3-propylimidazolium iodide

Database IDs

• CAS Number: 119171-18-5

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.5905461
• LogD (pH = 7.4): -2.5905461
• Log P: -2.5905461
• Molar Refractivity: 38.1253 cm^3
• Polarizability: 14.599102 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%