4-(1-cyano-1,2-diphenylethyl)pyridin-1-ium-1-olate

• ChemBase ID: 83414
• Molecular Formular: C20H16N2O
• Molecular Mass: 300.35384
• Monoisotopic Mass: 300.12626314
• SMILES: [n+]1(ccc(cc1)C(c1ccccc1)(C#N)Cc1ccccc1)[O-]
• Canonical SMILES: N#CC(c1cc[n+](cc1)[O-])(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H16N2O/c21-16-20(18-9-5-2-6-10-18,15-17-7-3-1-4-8-17)19-11-13-22(23)14-12-19/h1-14H,15H2
• InChIKey: ORHDREFCKKHOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-cyano-1,2-diphenylethyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-(1-cyano-1,2-diphenylethyl)pyridin-1-ium-1-olate
• Synonyms: 4-(1-cyano-1,2-diphenylethyl)pyridinium-1-olate

Database IDs

• MDL Number: MFCD00101494
• PubChem SID: 162070532
• PubChem CID: 2780256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0022802
• LogD (pH = 7.4): 3.0022907
• Log P: 3.0022907
• Molar Refractivity: 102.2384 cm^3
• Polarizability: 34.456398 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true