5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]methyl]-2-methylsulfanyl-pyrimidine

Systemtic Name: 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]methyl]-2-methylsulfanyl-pyrimidine Openeye Name: 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-1-piperidyl]methyl]-2-methylsulfanyl-pyrimidine CAS Name: 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-1-piperidinyl]methyl]-2-(methylthio)pyrimidine IUPAC Name: 5-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine Traditional Name: 2-(methylthio)-5-[[(3S)-3-(4-piperonylpiperazin-1-ium-1-yl)piperidino]methyl]pyrimidine Formula: C23H32N5O2S+ MolecularWeight: 442.59748

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC=C(C=N1)CN2CCCC(C2)[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CSC1=NC=C(C=N1)CN2CCC[C@@H](C2)[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H31N5O2S/c1-31-23-24-12-19(13-25-23)15-27-6-2-3-20(16-27)28-9-7-26(8-10-28)14-18-4-5-21-22(11-18)30-17-29-21/h4-5,11-13,20H,2-3,6-10,14-17H2,1H3/p+1/t20-/m0/s1