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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CN=C(N=C2)SC)CCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CN=C(N=C2)SC)CCC3=CC=CC=C3

InChI

InChI=1S/C22H29N3O2S/c1-3-27-20(26)22(12-10-18-8-5-4-6-9-18)11-7-13-25(17-22)16-19-14-23-21(28-2)24-15-19/h4-6,8-9,14-15H,3,7,10-13,16-17H2,1-2H3/p+1/t22-/m0/s1