[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate CAS Name: 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylic 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] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate Traditional Name: 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C21H26N3O3S+ MolecularWeight: 400.51444

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(CC1)SC(=C2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

C1CCC2=C(CC1)SC(=C2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H25N3O3S/c25-20(24-12-10-23(11-13-24)19-8-4-5-9-22-19)15-27-21(26)18-14-16-6-2-1-3-7-17(16)28-18/h4-5,8-9,14H,1-3,6-7,10-13,15H2/p+1