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

Systemtic Name: 4-[(3S)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Openeye Name: 4-[(3S)-1-[(2-allyloxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine CAS Name: 4-[(3S)-1-[(2-prop-2-enoxyphenyl)methyl]-3-piperidin-1-iumyl]-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]pyrimidine IUPAC Name: 4-[(3S)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Traditional Name: 4-[(3S)-1-(2-allyloxybenzyl)piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidine Formula: C25H36N4OS+2 MolecularWeight: 440.64454

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H34N4OS/c1-2-17-30-24-10-4-3-8-22(24)20-29-15-7-9-21(19-29)23-11-12-26-25(27-23)31-18-16-28-13-5-6-14-28/h2-4,8,10-12,21H,1,5-7,9,13-20H2/p+2/t21-/m0/s1