5-[(6-methyl-1-oxidanidyl-pyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one

Systemtic Name: 5-[(6-methyl-1-oxidanidyl-pyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one Openeye Name: 5-[(6-methyl-1-oxido-pyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one CAS Name: 5-[(6-methyl-1-oxido-3-pyridin-1-iumyl)methyl]-2-(8-phenyloctylthio)-1H-pyrimidin-6-one IUPAC Name: 5-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one Traditional Name: 5-[(6-methyl-1-oxido-pyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylthio)-1H-pyrimidin-6-one Formula: C25H31N3O2S MolecularWeight: 437.59754

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C=C(C=C1)CC2=CN=C(NC2=O)SCCCCCCCCC3=CC=CC=C3)[O-]

Isomeric SMILES

CC1=[N+](C=C(C=C1)CC2=CN=C(NC2=O)SCCCCCCCCC3=CC=CC=C3)[O-]

InChI

InChI=1S/C25H31N3O2S/c1-20-14-15-22(19-28(20)30)17-23-18-26-25(27-24(23)29)31-16-10-5-3-2-4-7-11-21-12-8-6-9-13-21/h6,8-9,12-15,18-19H,2-5,7,10-11,16-17H2,1H3,(H,26,27,29)