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

Systemtic Name: 4-[(3S)-1-[(3-ethoxy-4-methoxy-phenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Openeye Name: 4-[(3S)-1-[(3-ethoxy-4-methoxy-phenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine CAS Name: 4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-piperidin-1-iumyl]-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]pyrimidine IUPAC Name: 4-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)pyrimidine Traditional Name: 4-[(3S)-1-(3-ethoxy-4-methoxy-benzyl)piperidin-1-ium-3-yl]-2-(2-pyrrolidin-1-ium-1-ylethylthio)pyrimidine Formula: C25H38N4O2S+2 MolecularWeight: 458.65982

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C[NH+]2CCCC(C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4)OC

Isomeric SMILES

CCOC1=C(C=CC(=C1)C[NH+]2CCC[C@@H](C2)C3=NC(=NC=C3)SCC[NH+]4CCCC4)OC

InChI

InChI=1S/C25H36N4O2S/c1-3-31-24-17-20(8-9-23(24)30-2)18-29-14-6-7-21(19-29)22-10-11-26-25(27-22)32-16-15-28-12-4-5-13-28/h8-11,17,21H,3-7,12-16,18-19H2,1-2H3/p+2/t21-/m0/s1