3-hexyl-1-methyl-1H-imidazol-3-ium nitrate

• ChemBase ID: 798549
• Molecular Formular: C10H19N3O3
• Molecular Mass: 229.27616
• Monoisotopic Mass: 229.14264148
• SMILES: [n+]1(cn(cc1)C)CCCCCC.[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)[O-].CCCCCC[n+]1ccn(c1)C
• InChI: InChI=1S/C10H19N2.NO3/c1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3)4/h8-10H,3-7H2,1-2H3;/q+1;-1
• InChIKey: DKMXRJQRVFBTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-1-methyl-1H-imidazol-3-ium nitrate
• IUPAC Traditional name: 1-hexyl-3-methylimidazolium nitrate
• Synonyms: 1-hexyl-3-methylimidazolium nitrate

Database IDs

• CAS Number: 203389-26-8

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.2568401
• LogD (pH = 7.4): -1.2568401
• Log P: -1.2568401
• Molar Refractivity: 51.9283 cm^3
• Polarizability: 20.13241 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%