trisodium 4-[[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate

Systemtic Name: trisodium 4-[[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate Openeye Name: trisodium 4-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]azo-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate CAS Name: trisodium 4-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]azo-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate IUPAC Name: trisodium 4-[[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate Traditional Name: trisodium 5-keto-4-[4-(6-methyl-7-sulfonato-1,3-benzothiazol-2-yl)phenyl]azo-1-(4-sulfonatophenyl)-2-pyrazoline-3-carboxylate Formula: C24H14N5Na3O9S3 MolecularWeight: 681.56037

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)[O-])C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C24H17N5O9S3.3Na/c1-12-2-11-17-20(21(12)41(36,37)38)39-22(25-17)13-3-5-14(6-4-13)26-27-18-19(24(31)32)28-29(23(18)30)15-7-9-16(10-8-15)40(33,34)35;;;/h2-11,18H,1H3,(H,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3