1-benzyl-3-carbamoylpyridin-1-ium chloride

• ChemBase ID: 82179
• Molecular Formular: C13H13ClN2O
• Molecular Mass: 248.70812
• Monoisotopic Mass: 248.07164073
• SMILES: [n+]1(cc(ccc1)C(=O)N)Cc1ccccc1.[Cl-]
• Canonical SMILES: NC(=O)c1ccc[n+](c1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C13H12N2O.ClH/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11;/h1-8,10H,9H2,(H-,14,16);1H
• InChIKey: XLYNVJJFQHWCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-carbamoylpyridin-1-ium chloride
• IUPAC Traditional name: 1-benzyl-3-carbamoylpyridin-1-ium chloride
• Synonyms: 3-(aminocarbonyl)-1-benzylpyridinium chloride

Database IDs

• MDL Number: MFCD00181264
• PubChem SID: 162069298
• PubChem CID: 78774

CALCULATED PROPERTIES

• Acid pKa: 12.175936
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6126814
• LogD (pH = 7.4): -2.612675
• Log P: -2.6126816
• Molar Refractivity: 63.7475 cm^3
• Polarizability: 23.856531 Å^3
• Polar Surface Area: 46.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true