ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 4-[(4-chlorophenyl)methyl]-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(4-chlorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 4-(4-chlorobenzyl)-1-[[2-(methylthio)pyrimidin-5-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C21H27ClN3O2S+ MolecularWeight: 420.97598

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)CC2=CN=C(N=C2)SC)CC3=CC=C(C=C3)Cl

Isomeric SMILES

CCOC(=O)C1(CC[NH+](CC1)CC2=CN=C(N=C2)SC)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H26ClN3O2S/c1-3-27-19(26)21(12-16-4-6-18(22)7-5-16)8-10-25(11-9-21)15-17-13-23-20(28-2)24-14-17/h4-7,13-14H,3,8-12,15H2,1-2H3/p+1