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

Systemtic Name: 4-[(3S)-1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Openeye Name: 4-[(3S)-1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine CAS Name: 4-[(3S)-1-[(2-ethoxyphenyl)methyl]-3-piperidin-1-iumyl]-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]pyrimidine IUPAC Name: 4-[(3S)-1-[(2-ethoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Traditional Name: 4-[(3S)-1-(2-ethoxybenzyl)piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidine Formula: C24H36N4OS+2 MolecularWeight: 428.63384

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1C[NH+]2CCCC(C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4

Isomeric SMILES

CCOC1=CC=CC=C1C[NH+]2CCC[C@@H](C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4

InChI

InChI=1S/C24H34N4OS/c1-2-29-23-10-4-3-8-21(23)19-28-15-7-9-20(18-28)22-11-12-25-24(26-22)30-17-16-27-13-5-6-14-27/h3-4,8,10-12,20H,2,5-7,9,13-19H2,1H3/p+2/t20-/m0/s1