ethyl 4-[(R)-(1-ethyl-6-methyl-2-oxidanyl-4-oxidanylidene-pyridin-3-yl)-thiophen-2-yl-methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(R)-(1-ethyl-6-methyl-2-oxidanyl-4-oxidanylidene-pyridin-3-yl)-thiophen-2-yl-methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(R)-(1-ethyl-2-hydroxy-6-methyl-4-oxo-3-pyridyl)-(2-thienyl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(R)-(1-ethyl-2-hydroxy-6-methyl-4-oxo-3-pyridinyl)-thiophen-2-ylmethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(R)-(1-ethyl-2-hydroxy-6-methyl-4-oxopyridin-3-yl)-thiophen-2-ylmethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(R)-(1-ethyl-2-hydroxy-4-keto-6-methyl-3-pyridyl)-(2-thienyl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C20H28N3O4S+ MolecularWeight: 406.51902

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC(=O)C(=C1O)C(C2=CC=CS2)[NH+]3CCN(CC3)C(=O)OCC)C

Isomeric SMILES

CCN1C(=CC(=O)C(=C1O)[C@H](C2=CC=CS2)[NH+]3CCN(CC3)C(=O)OCC)C

InChI

InChI=1S/C20H27N3O4S/c1-4-23-14(3)13-15(24)17(19(23)25)18(16-7-6-12-28-16)21-8-10-22(11-9-21)20(26)27-5-2/h6-7,12-13,18,25H,4-5,8-11H2,1-3H3/p+1/t18-/m0/s1