ethyl (3S)-1-[6-(1-benzothiophen-3-yl)-3-(4-methanoylpiperazin-1-yl)carbonyl-pyridin-1-ium-2-yl]piperidine-3-carboxylate

Systemtic Name: ethyl (3S)-1-[6-(1-benzothiophen-3-yl)-3-(4-methanoylpiperazin-1-yl)carbonyl-pyridin-1-ium-2-yl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[6-(benzothiophen-3-yl)-3-(4-formylpiperazine-1-carbonyl)pyridin-1-ium-2-yl]piperidine-3-carboxylate CAS Name: (3S)-1-[6-(1-benzothiophen-3-yl)-3-[(4-formyl-1-piperazinyl)-oxomethyl]-2-pyridin-1-iumyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[6-(1-benzothiophen-3-yl)-3-(4-formylpiperazine-1-carbonyl)pyridin-1-ium-2-yl]piperidine-3-carboxylate Traditional Name: (3S)-1-[6-(benzothiophen-3-yl)-3-(4-formylpiperazine-1-carbonyl)pyridin-1-ium-2-yl]nipecotic acid ethyl ester Formula: C27H31N4O4S+ MolecularWeight: 507.62444

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C2=C(C=CC(=[NH+]2)C3=CSC4=CC=CC=C43)C(=O)N5CCN(CC5)C=O

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)C2=C(C=CC(=[NH+]2)C3=CSC4=CC=CC=C43)C(=O)N5CCN(CC5)C=O

InChI

InChI=1S/C27H30N4O4S/c1-2-35-27(34)19-6-5-11-31(16-19)25-21(26(33)30-14-12-29(18-32)13-15-30)9-10-23(28-25)22-17-36-24-8-4-3-7-20(22)24/h3-4,7-10,17-19H,2,5-6,11-16H2,1H3/p+1/t19-/m0/s1