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

Systemtic Name: trisodium 5-oxidanylidene-4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate Openeye Name: trisodium 5-oxo-4-[4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate CAS Name: trisodium 5-oxo-4-[4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate IUPAC Name: trisodium 5-oxo-4-[[4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate Traditional Name: trisodium 5-keto-4-[4-(2-sulfatoethylsulfonyl)phenyl]azo-1-(4-sulfonatophenyl)-2-pyrazoline-3-carboxylate Formula: C18H13N4Na3O12S3 MolecularWeight: 642.47973

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C18H16N4O12S3.3Na/c23-17-15(16(18(24)25)21-22(17)12-3-7-14(8-4-12)36(28,29)30)20-19-11-1-5-13(6-2-11)35(26,27)10-9-34-37(31,32)33;;;/h1-8,15H,9-10H2,(H,24,25)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3