N-(3-chloranyl-4-methoxy-phenyl)-3-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]propanamide

Systemtic Name: N-(3-chloranyl-4-methoxy-phenyl)-3-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]propanamide Openeye Name: N-(3-chloro-4-methoxy-phenyl)-3-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]propanamide CAS Name: N-(3-chloro-4-methoxyphenyl)-3-[(3R)-1-[[2-(methylthio)-5-pyrimidinyl]methyl]-3-piperidin-1-iumyl]propanamide IUPAC Name: N-(3-chloro-4-methoxyphenyl)-3-[(3R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-1-ium-3-yl]propanamide Traditional Name: N-(3-chloro-4-methoxy-phenyl)-3-[(3R)-1-[[2-(methylthio)pyrimidin-5-yl]methyl]piperidin-1-ium-3-yl]propionamide Formula: C21H28ClN4O2S+ MolecularWeight: 435.99062

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)NC(=O)CCC2CCC[NH+](C2)CC3=CN=C(N=C3)SC)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)NC(=O)CC[C@H]2CCC[NH+](C2)CC3=CN=C(N=C3)SC)Cl

InChI

InChI=1S/C21H27ClN4O2S/c1-28-19-7-6-17(10-18(19)22)25-20(27)8-5-15-4-3-9-26(13-15)14-16-11-23-21(29-2)24-12-16/h6-7,10-12,15H,3-5,8-9,13-14H2,1-2H3,(H,25,27)/p+1/t15-/m1/s1