[(3R,4R)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-oxidanyl-piperidin-1-ium-4-yl]-methyl-(2-pyridin-2-ylethyl)azanium

Systemtic Name: [(3R,4R)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-oxidanyl-piperidin-1-ium-4-yl]-methyl-(2-pyridin-2-ylethyl)azanium Openeye Name: [(3R,4R)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-hydroxy-piperidin-1-ium-4-yl]-methyl-[2-(2-pyridyl)ethyl]ammonium CAS Name: [(3R,4R)-1-[[2-(ethylthio)-5-pyrimidinyl]methyl]-3-hydroxy-4-piperidin-1-iumyl]-methyl-[2-(2-pyridinyl)ethyl]ammonium IUPAC Name: [(3R,4R)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-3-hydroxypiperidin-1-ium-4-yl]-methyl-(2-pyridin-2-ylethyl)azanium Traditional Name: [(3R,4R)-1-[[2-(ethylthio)pyrimidin-5-yl]methyl]-3-hydroxy-piperidin-1-ium-4-yl]-methyl-[2-(2-pyridyl)ethyl]ammonium Formula: C20H31N5OS+2 MolecularWeight: 389.55804

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NC=C(C=N1)C[NH+]2CCC(C(C2)O)[NH+](C)CCC3=CC=CC=N3

Isomeric SMILES

CCSC1=NC=C(C=N1)C[NH+]2CC[C@H]([C@@H](C2)O)[NH+](C)CCC3=CC=CC=N3

InChI

InChI=1S/C20H29N5OS/c1-3-27-20-22-12-16(13-23-20)14-25-11-8-18(19(26)15-25)24(2)10-7-17-6-4-5-9-21-17/h4-6,9,12-13,18-19,26H,3,7-8,10-11,14-15H2,1-2H3/p+2/t18-,19-/m1/s1