1-methyl-3-octyl-2,3-dihydro-1H-imidazol-1-ium nitrate

• ChemBase ID: 798550
• Molecular Formular: C12H24N3O3
• Molecular Mass: 258.33726
• Monoisotopic Mass: 258.18176664
• SMILES: [N+]1(CN(C=C1)CCCCCCCC)C.[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)[O-].CCCCCCCCN1C=C[N+](C1)C
• InChI: InChI=1S/C12H24N2.NO3/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;2-1(3)4/h10-11H,3-9,12H2,1-2H3;/q;-1/p+1
• InChIKey: IUHWCYTZQIOOTQ-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-octyl-2,3-dihydro-1H-imidazol-1-ium nitrate
• IUPAC Traditional name: 1-methyl-3-octyl-1,2-dihydroimidazol-1-ium nitrate
• Synonyms: 1-methyl-3-octyl-1h-imidazolium nitrate

Database IDs

• CAS Number: 203389-27-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2809582
• LogD (pH = 7.4): 3.3230643
• Log P: 3.3236284
• Molar Refractivity: 73.5198 cm^3
• Polarizability: 24.484194 Å^3
• Polar Surface Area: 7.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%