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

Systemtic Name: ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-3-[(3-methoxyphenyl)methyl]-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3R)-3-[(3-methoxyphenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-3-m-anisyl-1-[[2-(methylthio)pyrimidin-5-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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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)OC

Isomeric SMILES

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

InChI

InChI=1S/C22H29N3O3S/c1-4-28-20(26)22(12-17-7-5-8-19(11-17)27-2)9-6-10-25(16-22)15-18-13-23-21(29-3)24-14-18/h5,7-8,11,13-14H,4,6,9-10,12,15-16H2,1-3H3/p+1/t22-/m1/s1