ethyl (3S)-1-[6-(1-benzothiophen-2-yl)-2-morpholin-4-yl-pyridin-1-ium-3-yl]carbonylpiperidine-3-carboxylate

Systemtic Name: ethyl (3S)-1-[6-(1-benzothiophen-2-yl)-2-morpholin-4-yl-pyridin-1-ium-3-yl]carbonylpiperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[6-(benzothiophen-2-yl)-2-morpholino-pyridin-1-ium-3-carbonyl]piperidine-3-carboxylate CAS Name: (3S)-1-[[6-(1-benzothiophen-2-yl)-2-(4-morpholinyl)-3-pyridin-1-iumyl]-oxomethyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[6-(1-benzothiophen-2-yl)-2-morpholin-4-ylpyridin-1-ium-3-carbonyl]piperidine-3-carboxylate Traditional Name: (3S)-1-[6-(benzothiophen-2-yl)-2-morpholino-pyridin-1-ium-3-carbonyl]nipecotic acid ethyl ester Formula: C26H30N3O4S+ MolecularWeight: 480.5991

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C(=O)C2=C([NH+]=C(C=C2)C3=CC4=CC=CC=C4S3)N5CCOCC5

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)C(=O)C2=C([NH+]=C(C=C2)C3=CC4=CC=CC=C4S3)N5CCOCC5

InChI

InChI=1S/C26H29N3O4S/c1-2-33-26(31)19-7-5-11-29(17-19)25(30)20-9-10-21(27-24(20)28-12-14-32-15-13-28)23-16-18-6-3-4-8-22(18)34-23/h3-4,6,8-10,16,19H,2,5,7,11-15,17H2,1H3/p+1/t19-/m0/s1