(4-methoxy-3,5-dimethyl-phenyl)-[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]methanone

Systemtic Name: (4-methoxy-3,5-dimethyl-phenyl)-[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]methanone Openeye Name: (4-methoxy-3,5-dimethyl-phenyl)-[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]methanone CAS Name: (4-methoxy-3,5-dimethylphenyl)-[(3S)-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-3-piperidin-1-iumyl]methanone IUPAC Name: (4-methoxy-3,5-dimethylphenyl)-[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]methanone Traditional Name: (4-methoxy-3,5-dimethyl-phenyl)-[(3S)-1-[[2-(methylthio)pyrimidin-5-yl]methyl]piperidin-1-ium-3-yl]methanone Formula: C21H28N3O2S+ MolecularWeight: 386.53092

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1OC)C)C(=O)C2CCC[NH+](C2)CC3=CN=C(N=C3)SC

Isomeric SMILES

CC1=CC(=CC(=C1OC)C)C(=O)[C@H]2CCC[NH+](C2)CC3=CN=C(N=C3)SC

InChI

InChI=1S/C21H27N3O2S/c1-14-8-18(9-15(2)20(14)26-3)19(25)17-6-5-7-24(13-17)12-16-10-22-21(27-4)23-11-16/h8-11,17H,5-7,12-13H2,1-4H3/p+1/t17-/m0/s1