azanium sodium 5-methoxy-4-[[2-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-oxidanylidene-butanoyl]amino]-2-methyl-benzenesulfonate

Systemtic Name: azanium sodium 5-methoxy-4-[[2-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-oxidanylidene-butanoyl]amino]-2-methyl-benzenesulfonate Openeye Name: ammonium sodium 5-methoxy-4-[[2-[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-3-oxo-butanoyl]amino]-2-methyl-benzenesulfonate CAS Name: ammonium sodium 5-methoxy-4-[[2-[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]azo-1,3-dioxobutyl]amino]-2-methylbenzenesulfonate IUPAC Name: azanium sodium 5-methoxy-4-[[2-[[2-methoxy-5-methyl-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylbenzenesulfonate Traditional Name: ammonium sodium 4-[[3-keto-2-[2-methoxy-5-methyl-4-(2-sulfatoethylsulfonyl)phenyl]azo-butanoyl]amino]-5-methoxy-2-methyl-besylate Formula: C22H29N4NaO13S3 MolecularWeight: 676.66943

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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=C(C=C(C(=C2)C)S(=O)(=O)CCOS(=O)(=O)[O-])OC.[NH4+].[Na+]

Isomeric SMILES

CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)NC(=O)C(C(=O)C)N=NC2=C(C=C(C(=C2)C)S(=O)(=O)CCOS(=O)(=O)[O-])OC.[NH4+].[Na+]

InChI

InChI=1S/C22H27N3O13S3.H3N.Na/c1-12-9-16(18(37-5)10-19(12)39(28,29)7-6-38-41(33,34)35)24-25-21(14(3)26)22(27)23-15-8-13(2)20(40(30,31)32)11-17(15)36-4;;/h8-11,21H,6-7H2,1-5H3,(H,23,27)(H,30,31,32)(H,33,34,35);1H3;/q;;+1/p-1