4-[[5-[[2,3-bis(chloranyl)quinoxalin-6-yl]carbonylamino]-2-sulfo-phenyl]diazenyl]-1-(2-methyl-4-sulfo-phenyl)-5-oxidanylidene-4H-pyrazole-3-carboxylic acid

Systemtic Name: 4-[[5-[[2,3-bis(chloranyl)quinoxalin-6-yl]carbonylamino]-2-sulfo-phenyl]diazenyl]-1-(2-methyl-4-sulfo-phenyl)-5-oxidanylidene-4H-pyrazole-3-carboxylic acid Openeye Name: 4-[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfo-phenyl]azo-1-(2-methyl-4-sulfo-phenyl)-5-oxo-4H-pyrazole-3-carboxylic acid CAS Name: 4-[5-[[(2,3-dichloro-6-quinoxalinyl)-oxomethyl]amino]-2-sulfophenyl]azo-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid IUPAC Name: 4-[[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfophenyl]diazenyl]-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid Traditional Name: 4-[5-[(2,3-dichloroquinoxaline-6-carbonyl)amino]-2-sulfo-phenyl]azo-5-keto-1-(2-methyl-4-sulfo-phenyl)-2-pyrazoline-3-carboxylic acid Formula: C26H17Cl2N7O10S2 MolecularWeight: 722.49008

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=CC(=C3)NC(=O)C4=CC5=C(C=C4)N=C(C(=N5)Cl)Cl)S(=O)(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=CC(=C3)NC(=O)C4=CC5=C(C=C4)N=C(C(=N5)Cl)Cl)S(=O)(=O)O

InChI

InChI=1S/C26H17Cl2N7O10S2/c1-11-8-14(46(40,41)42)4-6-18(11)35-25(37)20(21(34-35)26(38)39)33-32-17-10-13(3-7-19(17)47(43,44)45)29-24(36)12-2-5-15-16(9-12)31-23(28)22(27)30-15/h2-10,20H,1H3,(H,29,36)(H,38,39)(H,40,41,42)(H,43,44,45)