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

Systemtic Name: disodium 4-[[2-[[2,5-dimethoxy-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-oxidanylidene-butanoyl]amino]-5-methoxy-2-methyl-benzenesulfonate Openeye Name: disodium 4-[[2-[2,5-dimethoxy-4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-3-oxo-butanoyl]amino]-5-methoxy-2-methyl-benzenesulfonate CAS Name: disodium 4-[[2-[2,5-dimethoxy-4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-1,3-dioxobutyl]amino]-5-methoxy-2-methylbenzenesulfonate IUPAC Name: disodium 4-[[2-[[2,5-dimethoxy-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonate Traditional Name: disodium 4-[[2-[2,5-dimethoxy-4-(2-sulfatoethylsulfonyl)phenyl]azo-3-keto-butanoyl]amino]-5-methoxy-2-methyl-besylate Formula: C22H25N3Na2O14S3 MolecularWeight: 697.62014

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)NC(=O)C(C(=O)C)N=NC2=CC(=C(C=C2OC)S(=O)(=O)CCOS(=O)(=O)[O-])OC.[Na+].[Na+]

Isomeric SMILES

CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)NC(=O)C(C(=O)C)N=NC2=CC(=C(C=C2OC)S(=O)(=O)CCOS(=O)(=O)[O-])OC.[Na+].[Na+]

InChI

InChI=1S/C22H27N3O14S3.2Na/c1-12-8-14(16(36-3)10-19(12)41(30,31)32)23-22(27)21(13(2)26)25-24-15-9-18(38-5)20(11-17(15)37-4)40(28,29)7-6-39-42(33,34)35;;/h8-11,21H,6-7H2,1-5H3,(H,23,27)(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2