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

• ChemBase ID: 798489
• Molecular Formular: C14H28N3O3
• Molecular Mass: 286.39042
• Monoisotopic Mass: 286.21306677
• SMILES: [N+]1(CN(C=C1)CCCCCCCCCC)C.[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)[O-].CCCCCCCCCCN1C=C[N+](C1)C
• InChI: InChI=1S/C14H28N2.NO3/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14-16;2-1(3)4/h12-13H,3-11,14H2,1-2H3;/q;-1/p+1
• InChIKey: VOULSPZAEOZGNV-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1057409-91-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1700954
• LogD (pH = 7.4): 4.2122016
• Log P: 4.2127657
• Molar Refractivity: 82.7218 cm^3
• Polarizability: 28.176634 Å^3
• Polar Surface Area: 7.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%