ethyl 4-[(3-methoxyphenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 4-[(3-methoxyphenyl)methyl]-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 4-m-anisyl-1-[[2-(methylthio)pyrimidin-5-yl]methyl]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)CC3=CC(=CC=C3)OC

Isomeric SMILES

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

InChI

InChI=1S/C22H29N3O3S/c1-4-28-20(26)22(13-17-6-5-7-19(12-17)27-2)8-10-25(11-9-22)16-18-14-23-21(29-3)24-15-18/h5-7,12,14-15H,4,8-11,13,16H2,1-3H3/p+1