2-[(2S)-1-[(4-methoxy-3-methyl-phenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-4-ium-2-yl]ethanol

Systemtic Name: 2-[(2S)-1-[(4-methoxy-3-methyl-phenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-4-ium-2-yl]ethanol Openeye Name: 2-[(2S)-1-[(4-methoxy-3-methyl-phenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-4-ium-2-yl]ethanol CAS Name: 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[2-(methylthio)-5-pyrimidinyl]methyl]-2-piperazin-4-iumyl]ethanol IUPAC Name: 2-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-4-ium-2-yl]ethanol Traditional Name: 2-[(2S)-1-(4-methoxy-3-methyl-benzyl)-4-[[2-(methylthio)pyrimidin-5-yl]methyl]piperazin-4-ium-2-yl]ethanol Formula: C21H31N4O2S+ MolecularWeight: 403.56144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)CN2CC[NH+](CC2CCO)CC3=CN=C(N=C3)SC)OC

Isomeric SMILES

CC1=C(C=CC(=C1)CN2CC[NH+](C[C@@H]2CCO)CC3=CN=C(N=C3)SC)OC

InChI

InChI=1S/C21H30N4O2S/c1-16-10-17(4-5-20(16)27-2)14-25-8-7-24(15-19(25)6-9-26)13-18-11-22-21(28-3)23-12-18/h4-5,10-12,19,26H,6-9,13-15H2,1-3H3/p+1/t19-/m0/s1