ethyl (3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-[(E)-3-phenylprop-2-enyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-[(E)-3-phenylprop-2-enyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-[(E)-cinnamyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-3-[(E)-3-phenylprop-2-enyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-[(E)-3-phenylprop-2-enyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-[(E)-cinnamyl]-1-[[2-(methylthio)pyrimidin-5-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C23H30N3O2S+ MolecularWeight: 412.5682

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CN=C(N=C2)SC)CC=CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CN=C(N=C2)SC)C/C=C/C3=CC=CC=C3

InChI

InChI=1S/C23H29N3O2S/c1-3-28-21(27)23(12-7-11-19-9-5-4-6-10-19)13-8-14-26(18-23)17-20-15-24-22(29-2)25-16-20/h4-7,9-11,15-16H,3,8,12-14,17-18H2,1-2H3/p+1/b11-7+/t23-/m1/s1