4-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine

Systemtic Name: 4-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Openeye Name: 4-[(3S)-1-[(4-ethoxyphenyl)methyl]-3-piperidyl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine CAS Name: 4-[(3S)-1-[(4-ethoxyphenyl)methyl]-3-piperidinyl]-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]pyrimidine IUPAC Name: 4-[(3S)-1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Traditional Name: 4-[(3S)-1-(4-ethoxybenzyl)-3-piperidyl]-2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidine Formula: C24H35N4OS+ MolecularWeight: 427.6259

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)CN2CCCC(C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4

Isomeric SMILES

CCOC1=CC=C(C=C1)CN2CCC[C@@H](C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4

InChI

InChI=1S/C24H34N4OS/c1-2-29-22-9-7-20(8-10-22)18-28-15-5-6-21(19-28)23-11-12-25-24(26-23)30-17-16-27-13-3-4-14-27/h7-12,21H,2-6,13-19H2,1H3/p+1/t21-/m0/s1