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

• ChemBase ID: 798377
• Molecular Formular: C20H39N3O3
• Molecular Mass: 369.54196
• Monoisotopic Mass: 369.29914212
• SMILES: [n+]1(cn(cc1)C)CCCCCCCCCCCCCCCC.[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)[O-].CCCCCCCCCCCCCCCC[n+]1ccn(c1)C
• InChI: InChI=1S/C20H39N2.NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;2-1(3)4/h18-20H,3-17H2,1-2H3;/q+1;-1
• InChIKey: ZOVKRNROZGNGHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 799246-95-0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1888466
• LogD (pH = 7.4): 3.1888466
• Log P: 3.1888466
• Molar Refractivity: 97.9383 cm^3
• Polarizability: 38.592857 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%