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

Systemtic Name: ethyl (3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(phenylmethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-benzyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-3-(phenylmethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-benzyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-benzyl-1-[[2-(methylthio)pyrimidin-5-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H28N3O2S+ MolecularWeight: 386.53092

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CN=C(N=C2)SC)CC3=CC=CC=C3

InChI

InChI=1S/C21H27N3O2S/c1-3-26-19(25)21(12-17-8-5-4-6-9-17)10-7-11-24(16-21)15-18-13-22-20(27-2)23-14-18/h4-6,8-9,13-14H,3,7,10-12,15-16H2,1-2H3/p+1/t21-/m0/s1