About 3-[4-[(E)-2-[1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;N-(3-imidazol-1-ylpropyl)-4-[(E)-2-[1-[4-(1-methylpyridin-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]aniline;trimethyl-[3-[N-methyl-4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[methyl-[3-(trimethylazaniumyl)propyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]anilino]propyl]azanium
3-[4-[(E)-2-[1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;N-(3-imidazol-1-ylpropyl)-4-[(E)-2-[1-[4-(1-methylpyridin-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]aniline;trimethyl-[3-[N-methyl-4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[methyl-[3-(trimethylazaniumyl)propyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]anilino]propyl]azanium (PubChem CID 157286308) has the molecular formula C146H200N24O3S6+12
and a molecular weight of 2531.77 g/mol. Its IUPAC name is 3-[4-[(E)-2-[1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;N-(3-imidazol-1-ylpropyl)-4-[(E)-2-[1-[4-(1-methylpyridin-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]aniline;trimethyl-[3-[N-methyl-4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[methyl-[3-(trimethylazaniumyl)propyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]anilino]propyl]azanium.
Frequently Asked Questions
What is the IUPAC name of 3-[4-[(E)-2-[1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;N-(3-imidazol-1-ylpropyl)-4-[(E)-2-[1-[4-(1-methylpyridin-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]aniline;trimethyl-[3-[N-methyl-4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[methyl-[3-(trimethylazaniumyl)propyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]anilino]propyl]azanium?
The IUPAC name of 3-[4-[(E)-2-[1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;N-(3-imidazol-1-ylpropyl)-4-[(E)-2-[1-[4-(1-methylpyridin-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]aniline;trimethyl-[3-[N-methyl-4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[methyl-[3-(trimethylazaniumyl)propyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]anilino]propyl]azanium (CID 157286308) is 3-[4-[(E)-2-[1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;N-(3-imidazol-1-ylpropyl)-4-[(E)-2-[1-[4-(1-methylpyridin-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]aniline;trimethyl-[3-[N-methyl-4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[methyl-[3-(trimethylazaniumyl)propyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]anilino]propyl]azanium.
What is the SMILES notation for 3-[4-[(E)-2-[1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;N-(3-imidazol-1-ylpropyl)-4-[(E)-2-[1-[4-(1-methylpyridin-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]aniline;trimethyl-[3-[N-methyl-4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[methyl-[3-(trimethylazaniumyl)propyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]anilino]propyl]azanium?
The canonical SMILES for 3-[4-[(E)-2-[1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;N-(3-imidazol-1-ylpropyl)-4-[(E)-2-[1-[4-(1-methylpyridin-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]aniline;trimethyl-[3-[N-methyl-4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[methyl-[3-(trimethylazaniumyl)propyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]anilino]propyl]azanium is CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cc[n+](CCSC3=NCCN3)cc2)cc1.CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cccc[n+]2CCSSCC[n+]2ccccc2/C=C/c2ccc(N(C)CCC[N+](C)(C)C)cc2)cc1.C[n+]1ccccc1SCCCC[n+]1ccc(/C=C/c2ccc(NCCCn3ccnc3)cc2)cc1.Cn1cc[n+](C)c1SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.Cn1cc[n+](C)c1SCC[n+]1ccc(/C=C/c2ccccc2NCCO)cc1.
What is the InChIKey of 3-[4-[(E)-2-[1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;N-(3-imidazol-1-ylpropyl)-4-[(E)-2-[1-[4-(1-methylpyridin-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]aniline;trimethyl-[3-[N-methyl-4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[methyl-[3-(trimethylazaniumyl)propyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]anilino]propyl]azanium?
The InChIKey is BAGSJYQEYGEJDX-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H64N6S2.C29H34N5S.C26H36N4O2S.C25H37N5S.C22H27N4OS/c1-45(29-13-35-49(3,4)5)41-23-17-39(18-24-41)21-27-43-15-9-11-31-47(43)33-37-51-52-38-34-48-32-12-10-16-44(48)28-22-40-19-25-42(26-20-40)46(2)30-14-36-50(6,7)8;1-32-18-3-2-7-29(32)35-24-5-4-19-33-21-14-27(15-22-33)9-8-26-10-12-28(13-11-26)31-16-6-20-34-23-17-30-25-34;1-27-16-17-28(2)26(27)33-22-4-3-13-29-14-11-24(12-15-29)6-5-23-7-9-25(10-8-23)30(18-20-31)19-21-32;1-28(16-5-20-30(2,3)4)24-10-8-22(9-11-24)6-7-23-12-17-29(18-13-23)19-21-31-25-26-14-15-27-25;1-24-14-15-25(2)22(24)28-18-16-26-12-9-19(10-13-26)7-8-20-5-3-4-6-21(20)23-11-17-27/h9-12,15-28,31-32H,13-14,29-30,33-38H2,1-8H3;2-3,7-15,17-18,21-23,25H,4-6,16,19-20,24H2,1H3;5-12,14-17,31-32H,3-4,13,18-22H2,1-2H3;6-13,17-18H,5,14-16,19-21H2,1-4H3,(H,26,27);3-10,12-15,27H,11,16-18H2,1-2H3/q+4;+1;2*+2;+1/p+2.
What are the key properties of 3-[4-[(E)-2-[1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;N-(3-imidazol-1-ylpropyl)-4-[(E)-2-[1-[4-(1-methylpyridin-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]aniline;trimethyl-[3-[N-methyl-4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[methyl-[3-(trimethylazaniumyl)propyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]anilino]propyl]azanium?
3-[4-[(E)-2-[1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;N-(3-imidazol-1-ylpropyl)-4-[(E)-2-[1-[4-(1-methylpyridin-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]aniline;trimethyl-[3-[N-methyl-4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[methyl-[3-(trimethylazaniumyl)propyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]anilino]propyl]azanium has a molecular weight of 2531.77 g/mol, XLogP of 21.53, 66 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[4-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;2-[2-[(E)-2-[1-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;N-(3-imidazol-1-ylpropyl)-4-[(E)-2-[1-[4-(1-methylpyridin-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]aniline;trimethyl-[3-[N-methyl-4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[methyl-[3-(trimethylazaniumyl)propyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]anilino]propyl]azanium is sourced from PubChem (CID 157286308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).