bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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

C246H336N37O14S10+17 — CID 159329819

IUPACbis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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
SMILESCC(=O)SCCC[n+]1ccccc1/C=C/c1ccc(N(C)CCC[N+](C)(C)C)cc1.CC(=O)SCCC[n+]1ccccc1/C=C/c1ccc(N(C)CCC[N+](C)(C)C)cc1.CC(=O)SCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.CCOC(=O)SCC[n+]1ccc(/C=C/c2ccc(N(C)CCC[N+](C)(C)C)cc2)cc1.CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cc[n+](CCSC3=NCCN3)cc2)cc1.C[n+]1ccccc1SCCCC[n+]1ccc(/C=C/c2ccc(NCCCn3ccnc3)cc2)cc1.Cn1cc[n+](C)c1SCCCC[n+]1ccccc1/C=C/c1ccc(N(CCO)CCO)cc1.Cn1cc[n+](C)c1SCC[n+]1ccc(/C=C/c2ccccc2NCCO)cc1.Cn1ccnc1SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.Cn1ccnc1SCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C29H34N5S.C26H36N4O2S.C25H37N5S.C25H33N4O2S.C25H37N3O2S.2C25H37N3OS.C23H29N4O2S.C22H27N4OS.C21H27N2O3S/c1-32-18-3-2-7-29(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)33-22-6-5-15-29-14-4-3-7-24(29)11-8-23-9-12-25(13-10-23)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;1-27-16-12-26-25(27)32-21-3-2-13-28-14-10-23(11-15-28)5-4-22-6-8-24(9-7-22)29(17-19-30)18-20-31;1-6-30-25(29)31-21-19-27-17-14-23(15-18-27)9-8-22-10-12-24(13-11-22)26(2)16-7-20-28(3,4)5;2*1-22(29)30-21-9-19-27-18-7-6-10-25(27)16-13-23-11-14-24(15-12-23)26(2)17-8-20-28(3,4)5;1-25-13-10-24-23(25)30-19-16-26-11-8-21(9-12-26)3-2-20-4-6-22(7-5-20)27(14-17-28)15-18-29;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;1-18(26)27-17-14-22-10-8-20(9-11-22)3-2-19-4-6-21(7-5-19)23(12-15-24)13-16-25/h2-3,7-15,17-18,21-23,25H,4-6,16,19-20,24H2,1H3;3-4,7-14,16-17,31-32H,5-6,15,18-22H2,1-2H3;6-13,17-18H,5,14-16,19-21H2,1-4H3,(H,26,27);4-12,14-16,30-31H,2-3,13,17-21H2,1H3;8-15,17-18H,6-7,16,19-21H2,1-5H3;2*6-7,10-16,18H,8-9,17,19-21H2,1-5H3;2-13,28-29H,14-19H2,1H3;3-10,12-15,27H,11,16-18H2,1-2H3;2-11,24-25H,12-17H2,1H3/q+1;2*+2;+1;3*+2;3*+1/p+2
InChIKeyLEVIXRUTKHMWFC-UHFFFAOYSA-P
MW4356.31 g/mol
LogP34.96
Rot. Bonds112

About bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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

bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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 (PubChem CID 159329819) has the molecular formula C246H336N37O14S10+17 and a molecular weight of 4356.31 g/mol. Its IUPAC name is bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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.

Molecular Properties

Compound Namebis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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
PubChem CID159329819
Molecular FormulaC246H336N37O14S10+17
Molecular Weight4356.31 g/mol
Exact Mass4352.38
IUPAC Namebis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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
SMILESCC(=O)SCCC[n+]1ccccc1/C=C/c1ccc(N(C)CCC[N+](C)(C)C)cc1.CC(=O)SCCC[n+]1ccccc1/C=C/c1ccc(N(C)CCC[N+](C)(C)C)cc1.CC(=O)SCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.CCOC(=O)SCC[n+]1ccc(/C=C/c2ccc(N(C)CCC[N+](C)(C)C)cc2)cc1.CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cc[n+](CCSC3=NCCN3)cc2)cc1.C[n+]1ccccc1SCCCC[n+]1ccc(/C=C/c2ccc(NCCCn3ccnc3)cc2)cc1.Cn1cc[n+](C)c1SCCCC[n+]1ccccc1/C=C/c1ccc(N(CCO)CCO)cc1.Cn1cc[n+](C)c1SCC[n+]1ccc(/C=C/c2ccccc2NCCO)cc1.Cn1ccnc1SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.Cn1ccnc1SCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C29H34N5S.C26H36N4O2S.C25H37N5S.C25H33N4O2S.C25H37N3O2S.2C25H37N3OS.C23H29N4O2S.C22H27N4OS.C21H27N2O3S/c1-32-18-3-2-7-29(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)33-22-6-5-15-29-14-4-3-7-24(29)11-8-23-9-12-25(13-10-23)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;1-27-16-12-26-25(27)32-21-3-2-13-28-14-10-23(11-15-28)5-4-22-6-8-24(9-7-22)29(17-19-30)18-20-31;1-6-30-25(29)31-21-19-27-17-14-23(15-18-27)9-8-22-10-12-24(13-11-22)26(2)16-7-20-28(3,4)5;2*1-22(29)30-21-9-19-27-18-7-6-10-25(27)16-13-23-11-14-24(15-12-23)26(2)17-8-20-28(3,4)5;1-25-13-10-24-23(25)30-19-16-26-11-8-21(9-12-26)3-2-20-4-6-22(7-5-20)27(14-17-28)15-18-29;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;1-18(26)27-17-14-22-10-8-20(9-11-22)3-2-19-4-6-21(7-5-19)23(12-15-24)13-16-25/h2-3,7-15,17-18,21-23,25H,4-6,16,19-20,24H2,1H3;3-4,7-14,16-17,31-32H,5-6,15,18-22H2,1-2H3;6-13,17-18H,5,14-16,19-21H2,1-4H3,(H,26,27);4-12,14-16,30-31H,2-3,13,17-21H2,1H3;8-15,17-18H,6-7,16,19-21H2,1-5H3;2*6-7,10-16,18H,8-9,17,19-21H2,1-5H3;2-13,28-29H,14-19H2,1H3;3-10,12-15,27H,11,16-18H2,1-2H3;2-11,24-25H,12-17H2,1H3/q+1;2*+2;+1;3*+2;3*+1/p+2
InChIKeyLEVIXRUTKHMWFC-UHFFFAOYSA-P
XLogP34.96
TPSA447.71 Ų
H-Bond Donors12
H-Bond Acceptors44
Rotatable Bonds112
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004356.31
LogP ≤ 534.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1044

Analyze bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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?
The IUPAC name of bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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 (CID 159329819) is bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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.
What is the SMILES notation for bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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?
The canonical SMILES for bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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 is CC(=O)SCCC[n+]1ccccc1/C=C/c1ccc(N(C)CCC[N+](C)(C)C)cc1.CC(=O)SCCC[n+]1ccccc1/C=C/c1ccc(N(C)CCC[N+](C)(C)C)cc1.CC(=O)SCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.CCOC(=O)SCC[n+]1ccc(/C=C/c2ccc(N(C)CCC[N+](C)(C)C)cc2)cc1.CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cc[n+](CCSC3=NCCN3)cc2)cc1.C[n+]1ccccc1SCCCC[n+]1ccc(/C=C/c2ccc(NCCCn3ccnc3)cc2)cc1.Cn1cc[n+](C)c1SCCCC[n+]1ccccc1/C=C/c1ccc(N(CCO)CCO)cc1.Cn1cc[n+](C)c1SCC[n+]1ccc(/C=C/c2ccccc2NCCO)cc1.Cn1ccnc1SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.Cn1ccnc1SCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.
What is the InChIKey of bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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?
The InChIKey is LEVIXRUTKHMWFC-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H34N5S.C26H36N4O2S.C25H37N5S.C25H33N4O2S.C25H37N3O2S.2C25H37N3OS.C23H29N4O2S.C22H27N4OS.C21H27N2O3S/c1-32-18-3-2-7-29(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)33-22-6-5-15-29-14-4-3-7-24(29)11-8-23-9-12-25(13-10-23)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;1-27-16-12-26-25(27)32-21-3-2-13-28-14-10-23(11-15-28)5-4-22-6-8-24(9-7-22)29(17-19-30)18-20-31;1-6-30-25(29)31-21-19-27-17-14-23(15-18-27)9-8-22-10-12-24(13-11-22)26(2)16-7-20-28(3,4)5;2*1-22(29)30-21-9-19-27-18-7-6-10-25(27)16-13-23-11-14-24(15-12-23)26(2)17-8-20-28(3,4)5;1-25-13-10-24-23(25)30-19-16-26-11-8-21(9-12-26)3-2-20-4-6-22(7-5-20)27(14-17-28)15-18-29;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;1-18(26)27-17-14-22-10-8-20(9-11-22)3-2-19-4-6-21(7-5-19)23(12-15-24)13-16-25/h2-3,7-15,17-18,21-23,25H,4-6,16,19-20,24H2,1H3;3-4,7-14,16-17,31-32H,5-6,15,18-22H2,1-2H3;6-13,17-18H,5,14-16,19-21H2,1-4H3,(H,26,27);4-12,14-16,30-31H,2-3,13,17-21H2,1H3;8-15,17-18H,6-7,16,19-21H2,1-5H3;2*6-7,10-16,18H,8-9,17,19-21H2,1-5H3;2-13,28-29H,14-19H2,1H3;3-10,12-15,27H,11,16-18H2,1-2H3;2-11,24-25H,12-17H2,1H3/q+1;2*+2;+1;3*+2;3*+1/p+2.
What are the key properties of bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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?
bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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 has a molecular weight of 4356.31 g/mol, XLogP of 34.96, 112 rotatable bonds, 12 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium);S-[2-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyl] ethanethioate;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-2-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;3-[4-[(E)-2-[1-(2-ethoxycarbonylsulfanylethyl)pyridin-1-ium-4-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[2-(1-methylimidazol-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 is sourced from PubChem (CID 159329819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).