4-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxidanylidene-quinazolin-3-yl)phenyl]phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfophenyl)pyrazol-1-ium-3-carboxylic acid

Systemtic Name: 4-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxidanylidene-quinazolin-3-yl)phenyl]phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfophenyl)pyrazol-1-ium-3-carboxylic acid Openeye Name: 4-[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxo-quinazolin-3-yl)phenyl]phenyl]azo-5-oxo-1-(4-sulfophenyl)pyrazol-1-ium-3-carboxylic acid CAS Name: 4-[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxo-3-quinazolinyl)phenyl]phenyl]azo-5-oxo-1-(4-sulfophenyl)-3-pyrazol-1-iumcarboxylic acid IUPAC Name: 4-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)pyrazol-1-ium-3-carboxylic acid Traditional Name: 5-keto-4-[4-[4-(4-keto-2-methyl-quinazolin-3-yl)-3-methoxy-phenyl]-2-methoxy-phenyl]azo-1-(4-sulfophenyl)pyrazol-1-ium-3-carboxylic acid Formula: C33H25N6O9S+ MolecularWeight: 681.6514

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=CC=CC=C2C(=O)N1C3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(N=[N+](C5=O)C6=CC=C(C=C6)S(=O)(=O)O)C(=O)O)OC)OC

Isomeric SMILES

CC1=NC2=CC=CC=C2C(=O)N1C3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(N=[N+](C5=O)C6=CC=C(C=C6)S(=O)(=O)O)C(=O)O)OC)OC

InChI

InChI=1S/C33H24N6O9S/c1-18-34-24-7-5-4-6-23(24)31(40)38(18)26-15-9-20(17-28(26)48-3)19-8-14-25(27(16-19)47-2)35-36-29-30(33(42)43)37-39(32(29)41)21-10-12-22(13-11-21)49(44,45)46/h4-17H,1-3H3,(H-,42,43,44,45,46)/p+1