[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)benzofuran-2-carboxylate CAS Name: 3-[(cyclohexylthio)methyl]-2-benzofurancarboxylic 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] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate Traditional Name: 3-[(cyclohexylthio)methyl]coumarilic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C27H32N3O4S+ MolecularWeight: 494.62568

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)SCC2=C(OC3=CC=CC=C32)C(=O)OCC(=O)N4CCN(CC4)C5=CC=CC=[NH+]5

Isomeric SMILES

C1CCC(CC1)SCC2=C(OC3=CC=CC=C32)C(=O)OCC(=O)N4CCN(CC4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C27H31N3O4S/c31-25(30-16-14-29(15-17-30)24-12-6-7-13-28-24)18-33-27(32)26-22(19-35-20-8-2-1-3-9-20)21-10-4-5-11-23(21)34-26/h4-7,10-13,20H,1-3,8-9,14-19H2/p+1