1-{1-[4-(ethoxycarbonyl)phenyl]-4-[(4-methylphenyl)amino]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}-1$l^{5}-pyridin-1-ylium chloride

• ChemBase ID: 83936
• Molecular Formular: C25H22ClN3O4
• Molecular Mass: 463.91288
• Monoisotopic Mass: 463.12988388
• SMILES: N1(c2ccc(cc2)C(=O)OCC)C(=O)C(=C(C1=O)[n+]1ccccc1)Nc1ccc(cc1)C.[Cl-]
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)C(=C(C1=O)[n+]1ccccc1)Nc1ccc(cc1)C.[Cl-]
• InChI: InChI=1S/C25H21N3O4.ClH/c1-3-32-25(31)18-9-13-20(14-10-18)28-23(29)21(26-19-11-7-17(2)8-12-19)22(24(28)30)27-15-5-4-6-16-27;/h4-16H,3H2,1-2H3;1H
• InChIKey: ACWLVLGDMGPUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(ethoxycarbonyl)phenyl]-4-[(4-methylphenyl)amino]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl}-1$l^{5}-pyridin-1-ylium chloride
• IUPAC Traditional name: 1-{1-[4-(ethoxycarbonyl)phenyl]-4-[(4-methylphenyl)amino]-2,5-dioxopyrrol-3-yl}-1$l^{5}-pyridin-1-ylium chloride
• Synonyms: 1-[1-[4-(ethoxycarbonyl)phenyl]-2,5-dioxo-4-(4-toluidino)-2,5-dihydro-1H-pyrrol-3-yl]pyridinium chloride

Database IDs

• MDL Number: MFCD01935586
• PubChem SID: 162071052
• PubChem CID: 2781149

CALCULATED PROPERTIES

• Acid pKa: 9.3556595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6831502
• LogD (pH = 7.4): -0.6876363
• Log P: -0.6830926
• Molar Refractivity: 123.5613 cm^3
• Polarizability: 45.755974 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true