disodium [4-[[2-[[2,5-dimethoxy-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-oxidanylidene-butanoyl]amino]-2,5-dimethoxy-phenyl] sulfate

Systemtic Name: disodium [4-[[2-[[2,5-dimethoxy-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-oxidanylidene-butanoyl]amino]-2,5-dimethoxy-phenyl] sulfate Openeye Name: disodium [4-[[2-[2,5-dimethoxy-4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-3-oxo-butanoyl]amino]-2,5-dimethoxy-phenyl] sulfate CAS Name: disodium 2-[4-[1-(2,5-dimethoxy-4-sulfonatooxyanilino)-1,3-dioxobutan-2-yl]azo-2,5-dimethoxyphenyl]sulfonylethyl sulfate IUPAC Name: disodium 2-[4-[[1-(2,5-dimethoxy-4-sulfonatooxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-2,5-dimethoxyphenyl]sulfonylethyl sulfate Traditional Name: disodium [4-[[2-[2,5-dimethoxy-4-(2-sulfatoethylsulfonyl)phenyl]azo-3-keto-butanoyl]amino]-2,5-dimethoxy-phenyl] sulfate Formula: C22H25N3Na2O16S3 MolecularWeight: 729.61894

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)OS(=O)(=O)[O-])OC)N=NC2=CC(=C(C=C2OC)S(=O)(=O)CCOS(=O)(=O)[O-])OC.[Na+].[Na+]

Isomeric SMILES

CC(=O)C(C(=O)NC1=CC(=C(C=C1OC)OS(=O)(=O)[O-])OC)N=NC2=CC(=C(C=C2OC)S(=O)(=O)CCOS(=O)(=O)[O-])OC.[Na+].[Na+]

InChI

InChI=1S/C22H27N3O16S3.2Na/c1-12(26)21(22(27)23-13-8-17(38-4)18(10-15(13)36-2)41-44(33,34)35)25-24-14-9-19(39-5)20(11-16(14)37-3)42(28,29)7-6-40-43(30,31)32;;/h8-11,21H,6-7H2,1-5H3,(H,23,27)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2