2-[5-methoxy-1-methyl-2-methylsulfanyl-1,5-di(pyrrol-1-yl)pyrrol-1-ium-2-yl]benzoic acid

Systemtic Name: 2-[5-methoxy-1-methyl-2-methylsulfanyl-1,5-di(pyrrol-1-yl)pyrrol-1-ium-2-yl]benzoic acid Openeye Name: 2-[5-methoxy-1-methyl-2-methylsulfanyl-1,5-di(pyrrol-1-yl)pyrrol-1-ium-2-yl]benzoic acid CAS Name: 2-[5-methoxy-1-methyl-2-(methylthio)-1,5-bis(1-pyrrolyl)-2-pyrrol-1-iumyl]benzoic acid IUPAC Name: 2-[5-methoxy-1-methyl-2-methylsulfanyl-1,5-di(pyrrol-1-yl)pyrrol-1-ium-2-yl]benzoic acid Traditional Name: 2-[5-methoxy-1-methyl-2-(methylthio)-1,5-di(pyrrol-1-yl)-3-pyrrolin-1-ium-2-yl]benzoic acid Formula: C22H24N3O3S+ MolecularWeight: 410.50926

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(C(C=CC1(N2C=CC=C2)OC)(C3=CC=CC=C3C(=O)O)SC)N4C=CC=C4

Isomeric SMILES

C[N+]1(C(C=CC1(N2C=CC=C2)OC)(C3=CC=CC=C3C(=O)O)SC)N4C=CC=C4

InChI

InChI=1S/C22H23N3O3S/c1-25(24-16-8-9-17-24)21(29-3,19-11-5-4-10-18(19)20(26)27)12-13-22(25,28-2)23-14-6-7-15-23/h4-17H,1-3H3/p+1