[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-(4-methylsulfanylphenyl)-4-oxidanylidene-butanoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-(4-methylsulfanylphenyl)-4-oxidanylidene-butanoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-(4-methylsulfanylphenyl)-4-oxo-butanoate CAS Name: 4-[4-(methylthio)phenyl]-4-oxobutanoic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate Traditional Name: 4-keto-4-[4-(methylthio)phenyl]butyric acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C22H26N3O4S+ MolecularWeight: 428.52454

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)CCC(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)CCC(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C22H25N3O4S/c1-30-18-7-5-17(6-8-18)19(26)9-10-22(28)29-16-21(27)25-14-12-24(13-15-25)20-4-2-3-11-23-20/h2-8,11H,9-10,12-16H2,1H3/p+1