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

Systemtic Name: ethyl (3S)-3-[(2-methylphenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-(o-tolylmethyl)piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-[(2-methylphenyl)methyl]-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(2-methylphenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-(2-methylbenzyl)-1-[[2-(methylthio)pyrimidin-5-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H30N3O2S+ MolecularWeight: 400.5575

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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=C3C

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CN=C(N=C2)SC)CC3=CC=CC=C3C

InChI

InChI=1S/C22H29N3O2S/c1-4-27-20(26)22(12-19-9-6-5-8-17(19)2)10-7-11-25(16-22)15-18-13-23-21(28-3)24-14-18/h5-6,8-9,13-14H,4,7,10-12,15-16H2,1-3H3/p+1/t22-/m0/s1