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

• ChemBase ID: 798375
• Molecular Formular: C16H31N3O3
• Molecular Mass: 313.43564
• Monoisotopic Mass: 313.23654187
• SMILES: [n+]1(cn(cc1)C)CCCCCCCCCCCC.[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)[O-].CCCCCCCCCCCC[n+]1ccn(c1)C
• InChI: InChI=1S/C16H31N2.NO3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;2-1(3)4/h14-16H,3-13H2,1-2H3;/q+1;-1
• InChIKey: HTVLPUUYTJEEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 799246-93-8

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.4105719
• LogD (pH = 7.4): 1.4105719
• Log P: 1.4105719
• Molar Refractivity: 79.5343 cm^3
• Polarizability: 31.20732 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%