20-[methyl-[2-(4-sulfobutylsulfanyl)phenyl]amino]-20-oxidanylidene-icosanoic acid

Systemtic Name: 20-[methyl-[2-(4-sulfobutylsulfanyl)phenyl]amino]-20-oxidanylidene-icosanoic acid Openeye Name: 20-[N-methyl-2-(4-sulfobutylsulfanyl)anilino]-20-oxo-icosanoic acid CAS Name: 20-[N-methyl-2-(4-sulfobutylthio)anilino]-20-oxoeicosanoic acid IUPAC Name: 20-[N-methyl-2-(4-sulfobutylsulfanyl)anilino]-20-oxoicosanoic acid Traditional Name: 20-keto-20-[N-methyl-2-(4-sulfobutylthio)anilino]arachidic acid Formula: C31H53NO6S2 MolecularWeight: 599.88562

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=CC=CC=C1SCCCCS(=O)(=O)O)C(=O)CCCCCCCCCCCCCCCCCCC(=O)O

Isomeric SMILES

CN(C1=CC=CC=C1SCCCCS(=O)(=O)O)C(=O)CCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C31H53NO6S2/c1-32(28-22-18-19-23-29(28)39-26-20-21-27-40(36,37)38)30(33)24-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-25-31(34)35/h18-19,22-23H,2-17,20-21,24-27H2,1H3,(H,34,35)(H,36,37,38)