2-azanyl-4-(propanoylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

Systemtic Name: 2-azanyl-4-(propanoylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid Openeye Name: 2-amino-4-(propanoylamino)-5-[4-(2-sulfooxyethylsulfonyl)phenyl]azo-benzoic acid CAS Name: 2-amino-4-(1-oxopropylamino)-5-[4-(2-sulfooxyethylsulfonyl)phenyl]azobenzoic acid IUPAC Name: 2-amino-4-(propanoylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid Traditional Name: 2-amino-4-propionamido-5-[4-(2-sulfoxyethylsulfonyl)phenyl]azo-benzoic acid Formula: C18H20N4O9S2 MolecularWeight: 500.5028

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1=C(C=C(C(=C1)N)C(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)CCOS(=O)(=O)O

Isomeric SMILES

CCC(=O)NC1=C(C=C(C(=C1)N)C(=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C18H20N4O9S2/c1-2-17(23)20-15-10-14(19)13(18(24)25)9-16(15)22-21-11-3-5-12(6-4-11)32(26,27)8-7-31-33(28,29)30/h3-6,9-10H,2,7-8,19H2,1H3,(H,20,23)(H,24,25)(H,28,29,30)