ethyl (3S)-1-[3-(2-imidazol-1-ylethylcarbamoyl)-6-thiophen-2-yl-pyridin-1-ium-2-yl]piperidine-3-carboxylate

Systemtic Name: ethyl (3S)-1-[3-(2-imidazol-1-ylethylcarbamoyl)-6-thiophen-2-yl-pyridin-1-ium-2-yl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[3-(2-imidazol-1-ylethylcarbamoyl)-6-(2-thienyl)pyridin-1-ium-2-yl]piperidine-3-carboxylate CAS Name: (3S)-1-[3-[[2-(1-imidazolyl)ethylamino]-oxomethyl]-6-thiophen-2-yl-2-pyridin-1-iumyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[3-(2-imidazol-1-ylethylcarbamoyl)-6-thiophen-2-ylpyridin-1-ium-2-yl]piperidine-3-carboxylate Traditional Name: (3S)-1-[3-(2-imidazol-1-ylethylcarbamoyl)-6-(2-thienyl)pyridin-1-ium-2-yl]nipecotic acid ethyl ester Formula: C23H28N5O3S+ MolecularWeight: 454.56512

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C2=C(C=CC(=[NH+]2)C3=CC=CS3)C(=O)NCCN4C=CN=C4

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)C2=C(C=CC(=[NH+]2)C3=CC=CS3)C(=O)NCCN4C=CN=C4

InChI

InChI=1S/C23H27N5O3S/c1-2-31-23(30)17-5-3-11-28(15-17)21-18(7-8-19(26-21)20-6-4-14-32-20)22(29)25-10-13-27-12-9-24-16-27/h4,6-9,12,14,16-17H,2-3,5,10-11,13,15H2,1H3,(H,25,29)/p+1/t17-/m0/s1