3-(dimethylamino)-2-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

Systemtic Name: 3-(dimethylamino)-2-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid Openeye Name: 3-(dimethylamino)-2-[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]azo-benzoic acid CAS Name: 3-(dimethylamino)-2-[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]azobenzoic acid IUPAC Name: 3-(dimethylamino)-2-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid Traditional Name: 3-(dimethylamino)-2-[2-methoxy-4-(2-sulfoxyethylsulfonyl)phenyl]azo-benzoic acid Formula: C18H21N3O9S2 MolecularWeight: 487.50404

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC=CC(=C1N=NC2=C(C=C(C=C2)S(=O)(=O)CCOS(=O)(=O)O)OC)C(=O)O

Isomeric SMILES

CN(C)C1=CC=CC(=C1N=NC2=C(C=C(C=C2)S(=O)(=O)CCOS(=O)(=O)O)OC)C(=O)O

InChI

InChI=1S/C18H21N3O9S2/c1-21(2)15-6-4-5-13(18(22)23)17(15)20-19-14-8-7-12(11-16(14)29-3)31(24,25)10-9-30-32(26,27)28/h4-8,11H,9-10H2,1-3H3,(H,22,23)(H,26,27,28)