N-[[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]methyl]-3-phenyl-propanamide

Systemtic Name: N-[[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]methyl]-3-phenyl-propanamide Openeye Name: N-[[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]methyl]-3-phenyl-propanamide CAS Name: N-[[(3R)-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-3-piperidin-1-iumyl]methyl]-3-phenylpropanamide IUPAC Name: N-[[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]methyl]-3-phenylpropanamide Traditional Name: N-[[(3R)-1-[[2-(methylthio)pyrimidin-5-yl]methyl]piperidin-1-ium-3-yl]methyl]-3-phenyl-propionamide Formula: C21H29N4OS+ MolecularWeight: 385.54616

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC=C(C=N1)C[NH+]2CCCC(C2)CNC(=O)CCC3=CC=CC=C3

Isomeric SMILES

CSC1=NC=C(C=N1)C[NH+]2CCC[C@@H](C2)CNC(=O)CCC3=CC=CC=C3

InChI

InChI=1S/C21H28N4OS/c1-27-21-23-13-19(14-24-21)16-25-11-5-8-18(15-25)12-22-20(26)10-9-17-6-3-2-4-7-17/h2-4,6-7,13-14,18H,5,8-12,15-16H2,1H3,(H,22,26)/p+1/t18-/m1/s1