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

Systemtic Name: 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-4-ium-2-yl]ethanol Openeye Name: 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-4-ium-2-yl]ethanol CAS Name: 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[[2-(methylthio)-5-pyrimidinyl]methyl]-2-piperazin-4-iumyl]ethanol IUPAC Name: 2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperazin-4-ium-2-yl]ethanol Traditional Name: 2-[(2S)-1-(4-ethoxybenzyl)-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:

CCOC1=CC=C(C=C1)CN2CC[NH+](CC2CCO)CC3=CN=C(N=C3)SC

Isomeric SMILES

CCOC1=CC=C(C=C1)CN2CC[NH+](C[C@@H]2CCO)CC3=CN=C(N=C3)SC

InChI

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