ethyl (3S)-1-[2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-[4-methoxy-N-(2-thienylmethyl)anilino]-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-keto-2-[4-methoxy-N-(2-thenyl)anilino]ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H29N2O4S+ MolecularWeight: 417.54166

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC(=O)N(CC2=CC=CS2)C3=CC=C(C=C3)OC

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC(=O)N(CC2=CC=CS2)C3=CC=C(C=C3)OC

InChI

InChI=1S/C22H28N2O4S/c1-3-28-22(26)17-6-4-12-23(14-17)16-21(25)24(15-20-7-5-13-29-20)18-8-10-19(27-2)11-9-18/h5,7-11,13,17H,3-4,6,12,14-16H2,1-2H3/p+1/t17-/m0/s1