ethyl (3S)-1-[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-[2-(cyanomethylthio)anilino]-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-[2-(cyanomethylthio)anilino]-2-keto-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C18H24N3O3S+ MolecularWeight: 362.46646

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC(=O)NC2=CC=CC=C2SCC#N

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC(=O)NC2=CC=CC=C2SCC#N

InChI

InChI=1S/C18H23N3O3S/c1-2-24-18(23)14-6-5-10-21(12-14)13-17(22)20-15-7-3-4-8-16(15)25-11-9-19/h3-4,7-8,14H,2,5-6,10-13H2,1H3,(H,20,22)/p+1/t14-/m0/s1