4-[(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine

Systemtic Name: 4-[(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Openeye Name: 4-[(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine CAS Name: 4-[(3S)-1-[(2,5-dimethoxyphenyl)methyl]-3-piperidin-1-iumyl]-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]pyrimidine IUPAC Name: 4-[(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Traditional Name: 4-[(3S)-1-(2,5-dimethoxybenzyl)piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidine Formula: C24H36N4O2S+2 MolecularWeight: 444.63324

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)OC)C[NH+]2CCCC(C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4

Isomeric SMILES

COC1=CC(=C(C=C1)OC)C[NH+]2CCC[C@@H](C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4

InChI

InChI=1S/C24H34N4O2S/c1-29-21-7-8-23(30-2)20(16-21)18-28-13-5-6-19(17-28)22-9-10-25-24(26-22)31-15-14-27-11-3-4-12-27/h7-10,16,19H,3-6,11-15,17-18H2,1-2H3/p+2/t19-/m0/s1