3-butyl-1,2-dimethyl-1H-imidazol-3-ium chloride

• ChemBase ID: 798418
• Molecular Formular: C9H17ClN2
• Molecular Mass: 188.69768
• Monoisotopic Mass: 188.10802623
• SMILES: [n+]1(c(n(cc1)C)C)CCCC.[Cl-]
• Canonical SMILES: CCCC[n+]1ccn(c1C)C.[Cl-]
• InChI: InChI=1S/C9H17N2.ClH/c1-4-5-6-11-8-7-10(3)9(11)2;/h7-8H,4-6H2,1-3H3;1H/q+1;/p-1
• InChIKey: HHHYPTORQNESCU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98892-75-2

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.5068161
• LogD (pH = 7.4): -2.5068161
• Log P: -2.5068161
• Molar Refractivity: 57.9327 cm^3
• Polarizability: 18.207926 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Purity: 97%