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

• ChemBase ID: 798376
• Molecular Formular: C18H35N3O3
• Molecular Mass: 341.4888
• Monoisotopic Mass: 341.267842
• SMILES: [n+]1(cn(cc1)C)CCCCCCCCCCCCCC.[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)[O-].CCCCCCCCCCCCCC[n+]1ccn(c1)C
• InChI: InChI=1S/C18H35N2.NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17-16-19(2)18-20;2-1(3)4/h16-18H,3-15H2,1-2H3;/q+1;-1
• InChIKey: PJLHGFMYZKRBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 799246-94-9

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2997093
• LogD (pH = 7.4): 2.2997093
• Log P: 2.2997093
• Molar Refractivity: 88.7363 cm^3
• Polarizability: 34.899952 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%