3-[1-(4-chloro-3-nitrobenzoyloxy)ethyl]-1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium bromide

• ChemBase ID: 80443
• Molecular Formular: C22H17BrClN3O7
• Molecular Mass: 550.74328
• Monoisotopic Mass: 548.99383958
• SMILES: [N+](=O)(c1cc(ccc1Cl)C(=O)OC(c1ccc[n+](c1)CC(=O)c1ccc(cc1)[N+](=O)[O-])C)[O-].[Br-]
• Canonical SMILES: CC(c1ccc[n+](c1)CC(=O)c1ccc(cc1)[N+](=O)[O-])OC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl.[Br-]
• InChI: InChI=1S/C22H17ClN3O7.BrH/c1-14(33-22(28)16-6-9-19(23)20(11-16)26(31)32)17-3-2-10-24(12-17)13-21(27)15-4-7-18(8-5-15)25(29)30;/h2-12,14H,13H2,1H3;1H/q+1;/p-1
• InChIKey: WECOUTCUJWJWAF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-chloro-3-nitrobenzoyloxy)ethyl]-1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium bromide
• IUPAC Traditional name: 3-[1-(4-chloro-3-nitrobenzoyloxy)ethyl]-1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium bromide
• Synonyms: 3-{1-[(4-chloro-3-nitrobenzoyl)oxy]ethyl}-1-[2-(4-nitrophenyl)-2-oxoethyl]pyridinium bromide

Database IDs

• MDL Number: MFCD00206114
• PubChem SID: 162067563
• PubChem CID: 2776117

CALCULATED PROPERTIES

• Acid pKa: 14.535433
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6729655
• LogD (pH = 7.4): 0.6729655
• Log P: 0.6729655
• Molar Refractivity: 120.4691 cm^3
• Polarizability: 44.6182 Å^3
• Polar Surface Area: 138.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false