2,4-bis(oxidanyl)-4-oxidanylidene-butanoate; 4-methyl-3-[(4-phenyldiazenylphenyl)diazenyl]-5-pyridin-1-ium-1-yl-3H-pyridine-2,6-dione

Systemtic Name: 2,4-bis(oxidanyl)-4-oxidanylidene-butanoate; 4-methyl-3-[(4-phenyldiazenylphenyl)diazenyl]-5-pyridin-1-ium-1-yl-3H-pyridine-2,6-dione Openeye Name: 2,4-dihydroxy-4-oxo-butanoate; 4-methyl-3-(4-phenylazophenyl)azo-5-pyridin-1-ium-1-yl-3H-pyridine-2,6-dione CAS Name: 2,4-dihydroxy-4-oxobutanoate; 4-methyl-3-(4-phenyldiazenylphenyl)azo-5-(1-pyridin-1-iumyl)-3H-pyridine-2,6-dione IUPAC Name: 2,4-dihydroxy-4-oxobutanoate; 4-methyl-3-[(4-phenyldiazenylphenyl)diazenyl]-5-pyridin-1-ium-1-yl-3H-pyridine-2,6-dione Traditional Name: 2,4-dihydroxy-4-keto-butyrate; 4-methyl-3-(4-phenylazophenyl)azo-5-pyridin-1-ium-1-yl-3H-pyridine-2,6-quinone Formula: C27H24N6O7 MolecularWeight: 544.51546

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)NC(=O)C1N=NC2=CC=C(C=C2)N=NC3=CC=CC=C3)[N+]4=CC=CC=C4.C(C(C(=O)[O-])O)C(=O)O

Isomeric SMILES

CC1=C(C(=O)NC(=O)C1N=NC2=CC=C(C=C2)N=NC3=CC=CC=C3)[N+]4=CC=CC=C4.C(C(C(=O)[O-])O)C(=O)O

InChI

InChI=1S/C23H18N6O2.C4H6O5/c1-16-20(22(30)24-23(31)21(16)29-14-6-3-7-15-29)28-27-19-12-10-18(11-13-19)26-25-17-8-4-2-5-9-17;5-2(4(8)9)1-3(6)7/h2-15,20H,1H3;2,5H,1H2,(H,6,7)(H,8,9)