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

Systemtic Name: 4-[(3S)-1-[(4-methoxy-2,5-dimethyl-phenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Openeye Name: 4-[(3S)-1-[(4-methoxy-2,5-dimethyl-phenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine CAS Name: 4-[(3S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-piperidin-1-iumyl]-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]pyrimidine IUPAC Name: 4-[(3S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Traditional Name: 4-[(3S)-1-(4-methoxy-2,5-dimethyl-benzyl)piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidine Formula: C25H38N4OS+2 MolecularWeight: 442.66042

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C[NH+]2CCCC(C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4)C)OC

Isomeric SMILES

CC1=CC(=C(C=C1C[NH+]2CCC[C@@H](C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4)C)OC

InChI

InChI=1S/C25H36N4OS/c1-19-16-24(30-3)20(2)15-22(19)18-29-12-6-7-21(17-29)23-8-9-26-25(27-23)31-14-13-28-10-4-5-11-28/h8-9,15-16,21H,4-7,10-14,17-18H2,1-3H3/p+2/t21-/m0/s1