5-methoxy-4-[[2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxidanylidene-butanoyl]amino]-2-methyl-benzenesulfonic acid

Systemtic Name: 5-methoxy-4-[[2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxidanylidene-butanoyl]amino]-2-methyl-benzenesulfonic acid Openeye Name: 5-methoxy-4-[[2-[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]azo-3-oxo-butanoyl]amino]-2-methyl-benzenesulfonic acid CAS Name: 5-methoxy-4-[[2-[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]azo-1,3-dioxobutyl]amino]-2-methylbenzenesulfonic acid IUPAC Name: 5-methoxy-4-[[2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylbenzenesulfonic acid Traditional Name: 4-[[3-keto-2-[2-methoxy-5-methyl-4-(2-sulfoxyethylsulfonyl)phenyl]azo-butanoyl]amino]-5-methoxy-2-methyl-besylic acid Formula: C22H27N3O13S3 MolecularWeight: 637.65708

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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

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

InChI

InChI=1S/C22H27N3O13S3/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)