ethane-1,2-bis(aminium) bis(phenyl(2,4,5-trioxo-1-phenylpyrrolidin-3-ylidene)methanolate)

• ChemBase ID: 81857
• Molecular Formular: C36H30N4O8
• Molecular Mass: 646.6454
• Monoisotopic Mass: 646.20636394
• SMILES: N1(c2ccccc2)C(=O)/C(=C(/c2ccccc2)\[O-])/C(=O)C1=O.N1(c2ccccc2)C(=O)/C(=C(/c2ccccc2)\[O-])/C(=O)C1=O.[NH3+]CC[NH3+]
• Canonical SMILES: [O-]/C(=C/1\C(=O)N(C(=O)C1=O)c1ccccc1)/c1ccccc1.[O-]/C(=C/1\C(=O)N(C(=O)C1=O)c1ccccc1)/c1ccccc1.[NH3+]CC[NH3+]
• InChI: InChI=1S/2C17H11NO4.C2H8N2/c2*19-14(11-7-3-1-4-8-11)13-15(20)17(22)18(16(13)21)12-9-5-2-6-10-12;3-1-2-4/h2*1-10,19H;1-4H2
• InChIKey: AOTQYHSMGNTAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethane-1,2-bis(aminium) bis(phenyl(2,4,5-trioxo-1-phenylpyrrolidin-3-ylidene)methanolate)
• IUPAC Traditional name: ethane-1,2-bis(aminium) bis(phenyl(2,4,5-trioxo-1-phenylpyrrolidin-3-ylidene)methanolate)
• Synonyms: (2-ammonioethyl)ammonium di[phenyl(2,4,5-trioxo-1-phenyltetrahydro-1H-pyrrol-3-yliden)methanolate]

Database IDs

• MDL Number: MFCD08445515
• PubChem SID: 162068976
• PubChem CID: 54734237

CALCULATED PROPERTIES

• Acid pKa: 6.1021256
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4489114
• LogD (pH = 7.4): 1.2390189
• Log P: 2.545648
• Molar Refractivity: 90.3415 cm^3
• Polarizability: 29.905994 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false