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

Systemtic Name: 4-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Openeye Name: 4-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine CAS Name: 4-[(3S)-1-[(2-methoxyphenyl)methyl]-3-piperidin-1-iumyl]-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]pyrimidine IUPAC Name: 4-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Traditional Name: 4-[(3S)-1-o-anisylpiperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidine Formula: C23H34N4OS+2 MolecularWeight: 414.60726

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1C[NH+]2CCCC(C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4

Isomeric SMILES

COC1=CC=CC=C1C[NH+]2CCC[C@@H](C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4

InChI

InChI=1S/C23H32N4OS/c1-28-22-9-3-2-7-20(22)18-27-14-6-8-19(17-27)21-10-11-24-23(25-21)29-16-15-26-12-4-5-13-26/h2-3,7,9-11,19H,4-6,8,12-18H2,1H3/p+2/t19-/m0/s1