disodium 4-[3-carboxy-4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonate

Systemtic Name: disodium 4-[3-carboxy-4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonate Openeye Name: disodium 4-[3-carboxy-4-[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-5-oxo-4H-pyrazol-1-yl]benzenesulfonate CAS Name: disodium 4-[3-carboxy-4-[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-5-oxo-4H-pyrazol-1-yl]benzenesulfonate IUPAC Name: disodium 4-[3-carboxy-4-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate Traditional Name: disodium 4-[3-carboxy-5-keto-4-[2-methoxy-5-methyl-4-(2-sulfatoethylsulfonyl)phenyl]azo-2-pyrazolin-1-yl]besylate Formula: C20H18N4Na2O13S3 MolecularWeight: 664.55046

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)[O-])OC)N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)O.[Na+].[Na+]

Isomeric SMILES

CC1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)[O-])OC)N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(=O)O.[Na+].[Na+]

InChI

InChI=1S/C20H20N4O13S3.2Na/c1-11-9-14(15(36-2)10-16(11)38(28,29)8-7-37-40(33,34)35)21-22-17-18(20(26)27)23-24(19(17)25)12-3-5-13(6-4-12)39(30,31)32;;/h3-6,9-10,17H,7-8H2,1-2H3,(H,26,27)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2