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

Systemtic Name: 4-[(3S)-1-[(4-methoxy-3-methyl-phenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Openeye Name: 4-[(3S)-1-[(4-methoxy-3-methyl-phenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine CAS Name: 4-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-piperidin-1-iumyl]-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]pyrimidine IUPAC Name: 4-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Traditional Name: 4-[(3S)-1-(4-methoxy-3-methyl-benzyl)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:

CC1=C(C=CC(=C1)C[NH+]2CCCC(C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4)OC

Isomeric SMILES

CC1=C(C=CC(=C1)C[NH+]2CCC[C@@H](C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4)OC

InChI

InChI=1S/C24H34N4OS/c1-19-16-20(7-8-23(19)29-2)17-28-13-5-6-21(18-28)22-9-10-25-24(26-22)30-15-14-27-11-3-4-12-27/h7-10,16,21H,3-6,11-15,17-18H2,1-2H3/p+2/t21-/m0/s1