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

Systemtic Name: ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(2-phenoxyethyl)piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(2-phenoxyethyl)piperidin-1-ium-4-carboxylate CAS Name: 1-[[2-(methylthio)-5-pyrimidinyl]methyl]-4-(2-phenoxyethyl)-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-(2-phenoxyethyl)piperidin-1-ium-4-carboxylate Traditional Name: 1-[[2-(methylthio)pyrimidin-5-yl]methyl]-4-(2-phenoxyethyl)piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CC[NH+](CC1)CC2=CN=C(N=C2)SC)CCOC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1(CC[NH+](CC1)CC2=CN=C(N=C2)SC)CCOC3=CC=CC=C3

InChI

InChI=1S/C22H29N3O3S/c1-3-27-20(26)22(11-14-28-19-7-5-4-6-8-19)9-12-25(13-10-22)17-18-15-23-21(29-2)24-16-18/h4-8,15-16H,3,9-14,17H2,1-2H3/p+1