N-[3-(3-methoxyphenyl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-4-carboxamide

Systemtic Name: N-[3-(3-methoxyphenyl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-4-carboxamide Openeye Name: N-[3-(3-methoxyphenyl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-4-carboxamide CAS Name: N-[3-(3-methoxyphenyl)phenyl]-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-4-piperidin-1-iumcarboxamide IUPAC Name: N-[3-(3-methoxyphenyl)phenyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-4-carboxamide Traditional Name: N-[3-(3-methoxyphenyl)phenyl]-1-[[2-(methylthio)pyrimidin-5-yl]methyl]piperidin-1-ium-4-carboxamide Formula: C25H29N4O2S+ MolecularWeight: 449.58836

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)C2=CC(=CC=C2)NC(=O)C3CC[NH+](CC3)CC4=CN=C(N=C4)SC

Isomeric SMILES

COC1=CC=CC(=C1)C2=CC(=CC=C2)NC(=O)C3CC[NH+](CC3)CC4=CN=C(N=C4)SC

InChI

InChI=1S/C25H28N4O2S/c1-31-23-8-4-6-21(14-23)20-5-3-7-22(13-20)28-24(30)19-9-11-29(12-10-19)17-18-15-26-25(32-2)27-16-18/h3-8,13-16,19H,9-12,17H2,1-2H3,(H,28,30)/p+1