trisodium 4-[[2,5-dimethoxy-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate

Systemtic Name: trisodium 4-[[2,5-dimethoxy-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate Openeye Name: trisodium 4-[2,5-dimethoxy-4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate CAS Name: trisodium 4-[2,5-dimethoxy-4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate IUPAC Name: trisodium 4-[[2,5-dimethoxy-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate Traditional Name: trisodium 4-[2,5-dimethoxy-4-(2-sulfatoethylsulfonyl)phenyl]azo-5-keto-1-(4-sulfonatophenyl)-2-pyrazoline-3-carboxylate Formula: C20H17N4Na3O14S3 MolecularWeight: 702.53169

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])OC)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

COC1=CC(=C(C=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])OC)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C20H20N4O14S3.3Na/c1-36-14-10-16(39(28,29)8-7-38-41(33,34)35)15(37-2)9-13(14)21-22-17-18(20(26)27)23-24(19(17)25)11-3-5-12(6-4-11)40(30,31)32;;;/h3-6,9-10,17H,7-8H2,1-2H3,(H,26,27)(H,30,31,32)(H,33,34,35);;;/q;3*+1/p-3