trisodium 4-[[5-[(5-chloranyl-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]-2-sulfonato-phenyl]diazenyl]-1-(2-methyl-4-sulfonato-phenyl)-5-oxidanylidene-4H-pyrazole-3-carboxylate

Systemtic Name: trisodium 4-[[5-[(5-chloranyl-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]-2-sulfonato-phenyl]diazenyl]-1-(2-methyl-4-sulfonato-phenyl)-5-oxidanylidene-4H-pyrazole-3-carboxylate Openeye Name: trisodium 4-[5-[(5-chloro-6-methyl-2-methylsulfonyl-pyrimidin-4-yl)amino]-2-sulfonato-phenyl]azo-1-(2-methyl-4-sulfonato-phenyl)-5-oxo-4H-pyrazole-3-carboxylate CAS Name: trisodium 4-[5-[(5-chloro-6-methyl-2-methylsulfonyl-4-pyrimidinyl)amino]-2-sulfonatophenyl]azo-1-(2-methyl-4-sulfonatophenyl)-5-oxo-4H-pyrazole-3-carboxylate IUPAC Name: trisodium 4-[[5-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-2-sulfonatophenyl]diazenyl]-1-(2-methyl-4-sulfonatophenyl)-5-oxo-4H-pyrazole-3-carboxylate Traditional Name: trisodium 4-[5-[(5-chloro-2-mesyl-6-methyl-pyrimidin-4-yl)amino]-2-sulfonato-phenyl]azo-5-keto-1-(2-methyl-4-sulfonato-phenyl)-2-pyrazoline-3-carboxylate Formula: C23H17ClN7Na3O11S3 MolecularWeight: 768.03869

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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)NC4=NC(=NC(=C4Cl)C)S(=O)(=O)C)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

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)NC4=NC(=NC(=C4Cl)C)S(=O)(=O)C)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C23H20ClN7O11S3.3Na/c1-10-8-13(44(37,38)39)5-6-15(10)31-21(32)18(19(30-31)22(33)34)29-28-14-9-12(4-7-16(14)45(40,41)42)26-20-17(24)11(2)25-23(27-20)43(3,35)36;;;/h4-9,18H,1-3H3,(H,33,34)(H,25,26,27)(H,37,38,39)(H,40,41,42);;;/q;3*+1/p-3