4-[2-(4-nitrophenyl)-4-oxidanylidene-quinazolin-3-yl]benzoic acid; piperazine

Systemtic Name: 4-[2-(4-nitrophenyl)-4-oxidanylidene-quinazolin-3-yl]benzoic acid; piperazine Openeye Name: 4-[2-(4-nitrophenyl)-4-oxo-quinazolin-3-yl]benzoic acid; piperazine CAS Name: 4-[2-(4-nitrophenyl)-4-oxo-3-quinazolinyl]benzoic acid; piperazine IUPAC Name: 4-[2-(4-nitrophenyl)-4-oxoquinazolin-3-yl]benzoic acid; piperazine Traditional Name: 4-[4-keto-2-(4-nitrophenyl)quinazolin-3-yl]benzoic acid; piperazine Formula: C46H36N8O10 MolecularWeight: 860.82564

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCN1.C1=CC=C2C(=C1)C(=O)N(C(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)C(=O)O.C1=CC=C2C(=C1)C(=O)N(C(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1CNCCN1.C1=CC=C2C(=C1)C(=O)N(C(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)C(=O)O.C1=CC=C2C(=C1)C(=O)N(C(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/2C21H13N3O5.C4H10N2/c2*25-20-17-3-1-2-4-18(17)22-19(13-5-11-16(12-6-13)24(28)29)23(20)15-9-7-14(8-10-15)21(26)27;1-2-6-4-3-5-1/h2*1-12H,(H,26,27);5-6H,1-4H2