[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]-(3-propan-2-yloxyphenyl)methanone

Systemtic Name: [(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]-(3-propan-2-yloxyphenyl)methanone Openeye Name: (3-isopropoxyphenyl)-[(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]methanone CAS Name: [(3S)-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-3-piperidin-1-iumyl]-(3-propan-2-yloxyphenyl)methanone IUPAC Name: [(3S)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]-(3-propan-2-yloxyphenyl)methanone Traditional Name: (3-isopropoxyphenyl)-[(3S)-1-[[2-(methylthio)pyrimidin-5-yl]methyl]piperidin-1-ium-3-yl]methanone Formula: C21H28N3O2S+ MolecularWeight: 386.53092

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC1=CC=CC(=C1)C(=O)C2CCC[NH+](C2)CC3=CN=C(N=C3)SC

Isomeric SMILES

CC(C)OC1=CC=CC(=C1)C(=O)[C@H]2CCC[NH+](C2)CC3=CN=C(N=C3)SC

InChI

InChI=1S/C21H27N3O2S/c1-15(2)26-19-8-4-6-17(10-19)20(25)18-7-5-9-24(14-18)13-16-11-22-21(27-3)23-12-16/h4,6,8,10-12,15,18H,5,7,9,13-14H2,1-3H3/p+1/t18-/m0/s1