1-(1,3-dimethyl-5-methylsulfanyl-imidazol-1-ium-4-yl)carbonyl-6-oxidanyl-9H-pyrido[3,4-b]indole-3-carboxylic acid

Systemtic Name: 1-(1,3-dimethyl-5-methylsulfanyl-imidazol-1-ium-4-yl)carbonyl-6-oxidanyl-9H-pyrido[3,4-b]indole-3-carboxylic acid Openeye Name: 1-(1,3-dimethyl-5-methylsulfanyl-imidazol-1-ium-4-carbonyl)-6-hydroxy-9H-pyrido[3,4-b]indole-3-carboxylic acid CAS Name: 1-[[1,3-dimethyl-5-(methylthio)-4-imidazol-1-iumyl]-oxomethyl]-6-hydroxy-9H-pyrido[3,4-b]indole-3-carboxylic acid IUPAC Name: 1-(1,3-dimethyl-5-methylsulfanylimidazol-1-ium-4-carbonyl)-6-hydroxy-9H-pyrido[3,4-b]indole-3-carboxylic acid Traditional Name: 1-[1,3-dimethyl-5-(methylthio)imidazol-1-ium-4-carbonyl]-6-hydroxy-9H-$b-carboline-3-carboxylic acid Formula: C19H17N4O4S+ MolecularWeight: 397.42768

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=[N+](C(=C1C(=O)C2=C3C(=CC(=N2)C(=O)O)C4=C(N3)C=CC(=C4)O)SC)C

Isomeric SMILES

CN1C=[N+](C(=C1C(=O)C2=C3C(=CC(=N2)C(=O)O)C4=C(N3)C=CC(=C4)O)SC)C

InChI

InChI=1S/C19H16N4O4S/c1-22-8-23(2)18(28-3)16(22)17(25)15-14-11(7-13(21-15)19(26)27)10-6-9(24)4-5-12(10)20-14/h4-8H,1-3H3,(H2-,20,21,24,25,26,27)/p+1