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

Systemtic Name: 4-[(3R)-1-[(4-methoxy-2,3-dimethyl-phenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Openeye Name: 4-[(3R)-1-[(4-methoxy-2,3-dimethyl-phenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine CAS Name: 4-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-piperidin-1-iumyl]-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]pyrimidine IUPAC Name: 4-[(3R)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Traditional Name: 4-[(3R)-1-(4-methoxy-2,3-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=C(C=CC(=C1C)OC)C[NH+]2CCCC(C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4

Isomeric SMILES

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

InChI

InChI=1S/C25H36N4OS/c1-19-20(2)24(30-3)9-8-21(19)17-29-14-6-7-22(18-29)23-10-11-26-25(27-23)31-16-15-28-12-4-5-13-28/h8-11,22H,4-7,12-18H2,1-3H3/p+2/t22-/m1/s1