1-[2-(4-chlorophenyl)-2-oxoethyl]-2-{2-[(3-chlorophenyl)amino]ethyl}pyridin-1-ium bromide

• ChemBase ID: 78765
• Molecular Formular: C21H19BrCl2N2O
• Molecular Mass: 466.19836
• Monoisotopic Mass: 464.0057806
• SMILES: [n+]1(c(cccc1)CCNc1cccc(c1)Cl)CC(=O)c1ccc(cc1)Cl.[Br-]
• Canonical SMILES: Clc1ccc(cc1)C(=O)C[n+]1ccccc1CCNc1cccc(c1)Cl.[Br-]
• InChI: InChI=1S/C21H19Cl2N2O.BrH/c22-17-9-7-16(8-10-17)21(26)15-25-13-2-1-6-20(25)11-12-24-19-5-3-4-18(23)14-19;/h1-10,13-14,24H,11-12,15H2;1H/q+1;/p-1
• InChIKey: ADVOJPXCXJIMNC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)-2-oxoethyl]-2-{2-[(3-chlorophenyl)amino]ethyl}pyridin-1-ium bromide
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-2-oxoethyl]-2-{2-[(3-chlorophenyl)amino]ethyl}pyridin-1-ium bromide
• Synonyms: 2-{2-[2-(3-chloroanilino)ethyl]pyridinium-1-yl}-1-(4-chlorophenyl)ethan-1-one bromide

Database IDs

• MDL Number: MFCD00205949
• PubChem SID: 162043528
• PubChem CID: 2774239

CALCULATED PROPERTIES

• Acid pKa: 15.120044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28299117
• LogD (pH = 7.4): 0.3021535
• Log P: 0.30240342
• Molar Refractivity: 108.8009 cm^3
• Polarizability: 41.06053 Å^3
• Polar Surface Area: 32.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true