sodium 5-oxidanylidene-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylate

Systemtic Name: sodium 5-oxidanylidene-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylate Openeye Name: sodium 5-oxo-4-[4-(2-sulfooxyethylsulfonyl)phenyl]azo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylate CAS Name: sodium 5-oxo-4-[4-(2-sulfooxyethylsulfonyl)phenyl]azo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylate IUPAC Name: sodium 5-oxo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylate Traditional Name: sodium 5-keto-1-(4-sulfophenyl)-4-[4-(2-sulfoxyethylsulfonyl)phenyl]azo-2-pyrazoline-3-carboxylate Formula: C18H15N4NaO12S3 MolecularWeight: 598.51607

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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+]

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+]

InChI

InChI=1S/C18H16N4O12S3.Na/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;+1/p-1