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

Systemtic Name: 4-[(3S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Openeye Name: 4-[(3S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine CAS Name: 4-[(3S)-1-[(2,3-dimethoxyphenyl)methyl]-3-piperidin-1-iumyl]-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]pyrimidine IUPAC Name: 4-[(3S)-1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Traditional Name: 4-[(3S)-1-o-veratrylpiperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidine Formula: C24H36N4O2S+2 MolecularWeight: 444.63324

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1OC)C[NH+]2CCCC(C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4

Isomeric SMILES

COC1=CC=CC(=C1OC)C[NH+]2CCC[C@@H](C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4

InChI

InChI=1S/C24H34N4O2S/c1-29-22-9-5-7-20(23(22)30-2)18-28-14-6-8-19(17-28)21-10-11-25-24(26-21)31-16-15-27-12-3-4-13-27/h5,7,9-11,19H,3-4,6,8,12-18H2,1-2H3/p+2/t19-/m0/s1