potassium sodium 6-[[5-methyl-3-oxidanyl-2-[4-(2-sulfonatooxyethylsulfonyl)phenyl]-3,4-dihydropyrazol-4-yl]diazenyl]-5-sulfo-naphthalene-1-sulfonate

Systemtic Name: potassium sodium 6-[[5-methyl-3-oxidanyl-2-[4-(2-sulfonatooxyethylsulfonyl)phenyl]-3,4-dihydropyrazol-4-yl]diazenyl]-5-sulfo-naphthalene-1-sulfonate Openeye Name: potassium sodium 6-[[3-hydroxy-5-methyl-2-[4-(2-sulfonatooxyethylsulfonyl)phenyl]-3,4-dihydropyrazol-4-yl]azo]-5-sulfo-naphthalene-1-sulfonate CAS Name: potassium sodium 6-[[3-hydroxy-5-methyl-2-[4-(2-sulfonatooxyethylsulfonyl)phenyl]-3,4-dihydropyrazol-4-yl]azo]-5-sulfo-1-naphthalenesulfonate IUPAC Name: potassium sodium 6-[[3-hydroxy-5-methyl-2-[4-(2-sulfonatooxyethylsulfonyl)phenyl]-3,4-dihydropyrazol-4-yl]diazenyl]-5-sulfonaphthalene-1-sulfonate Traditional Name: potassium sodium 6-[[5-hydroxy-3-methyl-1-[4-(2-sulfatoethylsulfonyl)phenyl]-2-pyrazolin-4-yl]azo]-5-sulfo-naphthalene-1-sulfonate Formula: C22H20KN4NaO13S4 MolecularWeight: 738.76127

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(C1N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)[O-])S(=O)(=O)O)O)C4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[K+]

Isomeric SMILES

CC1=NN(C(C1N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)[O-])S(=O)(=O)O)O)C4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[K+]

InChI

InChI=1S/C22H22N4O13S4.K.Na/c1-13-20(22(27)26(25-13)14-5-7-15(8-6-14)40(28,29)12-11-39-43(36,37)38)24-23-18-10-9-16-17(21(18)42(33,34)35)3-2-4-19(16)41(30,31)32;;/h2-10,20,22,27H,11-12H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2