1-benzylquinolin-1-ium; nitrooxidane

• ChemBase ID: 122909
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: [n+]1(c2c(ccc1)cccc2)Cc1ccccc1.[N+](=O)([O-])[O-]
• Canonical SMILES: c1ccc(cc1)C[n+]1cccc2c1cccc2.[O-][N+](=O)[O-]
• InChI: InChI=1S/C16H14N.NO3/c1-2-7-14(8-3-1)13-17-12-6-10-15-9-4-5-11-16(15)17;2-1(3)4/h1-12H,13H2;/q+1;-1
• InChIKey: FTGJVZLUXBVSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylquinolin-1-ium; nitrooxidane
• IUPAC Traditional name: 1-benzylquinolin-1-ium nitronate
• Synonyms: 1-benzylquinolin-1-ium nitrate

Database IDs

• PubChem SID: 162217262
• PubChem CID: 51051878

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.44444397
• LogD (pH = 7.4): -0.44444397
• Log P: -0.44444397
• Molar Refractivity: 70.9968 cm^3
• Polarizability: 28.722792 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: NO3-