3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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

C153H208N25O6S6+11 — CID 158384367

IUPAC3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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.CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cc[n+](CCSC3=NCCN3)cc2)cc1.C[n+]1cc[nH]c1SCCCC[n+]1ccccc1/C=C/c1ccc(N(CCO)CCO)cc1.C[n+]1ccccc1SCCCC[n+]1ccc(/C=C/c2ccc(NCCCn3ccnc3)cc2)cc1.Cn1cc[n+](C)c1SCCCC[n+]1ccc(/C=C/c2ccccc2NCCO)cc1.Cn1ccnc1SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C29H34N5S.C25H37N5S.2C25H33N4O2S.C25H37N3OS.C24H31N4OS/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;1-28(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;1-27-16-13-26-25(27)32-21-5-4-15-28-14-3-2-6-23(28)10-7-22-8-11-24(12-9-22)29(17-19-30)18-20-31;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;1-26-17-18-27(2)24(26)30-20-6-5-14-28-15-11-21(12-16-28)9-10-22-7-3-4-8-23(22)25-13-19-29/h2-3,7-15,17-18,21-23,25H,4-6,16,19-20,24H2,1H3;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;2-3,6-14,16,30-31H,4-5,15,17-21H2,1H3;6-7,10-16,18H,8-9,17,19-21H2,1-5H3;3-4,7-12,15-18,29H,5-6,13-14,19-20H2,1-2H3/q+1;+2;2*+1;+2;+1/p+3
InChIKeyGWEPAHXRWMFZHQ-UHFFFAOYSA-Q
MW2685.92 g/mol
LogP22.14
Rot. Bonds71

About 3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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

3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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 158384367) has the molecular formula C153H208N25O6S6+11 and a molecular weight of 2685.92 g/mol. Its IUPAC name is 3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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 Name3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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 CID158384367
Molecular FormulaC153H208N25O6S6+11
Molecular Weight2685.92 g/mol
Exact Mass2683.50
IUPAC Name3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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.CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cc[n+](CCSC3=NCCN3)cc2)cc1.C[n+]1cc[nH]c1SCCCC[n+]1ccccc1/C=C/c1ccc(N(CCO)CCO)cc1.C[n+]1ccccc1SCCCC[n+]1ccc(/C=C/c2ccc(NCCCn3ccnc3)cc2)cc1.Cn1cc[n+](C)c1SCCCC[n+]1ccc(/C=C/c2ccccc2NCCO)cc1.Cn1ccnc1SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C29H34N5S.C25H37N5S.2C25H33N4O2S.C25H37N3OS.C24H31N4OS/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;1-28(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;1-27-16-13-26-25(27)32-21-5-4-15-28-14-3-2-6-23(28)10-7-22-8-11-24(12-9-22)29(17-19-30)18-20-31;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;1-26-17-18-27(2)24(26)30-20-6-5-14-28-15-11-21(12-16-28)9-10-22-7-3-4-8-23(22)25-13-19-29/h2-3,7-15,17-18,21-23,25H,4-6,16,19-20,24H2,1H3;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;2-3,6-14,16,30-31H,4-5,15,17-21H2,1H3;6-7,10-16,18H,8-9,17,19-21H2,1-5H3;3-4,7-12,15-18,29H,5-6,13-14,19-20H2,1-2H3/q+1;+2;2*+1;+2;+1/p+3
InChIKeyGWEPAHXRWMFZHQ-UHFFFAOYSA-Q
XLogP22.14
TPSA270.91 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds71
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002685.92
LogP ≤ 522.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-benzyl-N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethane-1,2-diamine;2-[2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethylamino]ethanol;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-phenylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-pyridin-3-ylethane-1,2-diamine;N'-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 157386042
3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;bis(2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol)
CID 157536632
CID 157663876
CID 157663876
CID 158128929
CID 158128929
CID 158314990
CID 158314990
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-[2-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[4-[(E)-2-[1-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)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 158658285
CID 158822934
CID 158822934
4-[(E)-2-[1-[2-[2-[2-[(E)-2-(4-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]aniline;2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;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-[4-[(E)-2-[1-[2-[2-[2-[(E)-1-[4-[2-hydroxyethyl(methyl)amino]-2-methylphenyl]prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]prop-1-enyl]-N,3-dimethylanilino]ethanol;bis(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 158945722
CID 159329819
CID 159329819
CID 159367587
CID 159367587
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-dimethyl-3H-pyrrol-1-ium-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;bis(2-[4-[(E)-2-[4-(3-imidazol-1-ylpropylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethanethiol);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 159811729

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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 3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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 158384367) is 3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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 3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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 3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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.CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cc[n+](CCSC3=NCCN3)cc2)cc1.C[n+]1cc[nH]c1SCCCC[n+]1ccccc1/C=C/c1ccc(N(CCO)CCO)cc1.C[n+]1ccccc1SCCCC[n+]1ccc(/C=C/c2ccc(NCCCn3ccnc3)cc2)cc1.Cn1cc[n+](C)c1SCCCC[n+]1ccc(/C=C/c2ccccc2NCCO)cc1.Cn1ccnc1SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.
What is the InChIKey of 3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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 GWEPAHXRWMFZHQ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C29H34N5S.C25H37N5S.2C25H33N4O2S.C25H37N3OS.C24H31N4OS/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;1-28(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;1-27-16-13-26-25(27)32-21-5-4-15-28-14-3-2-6-23(28)10-7-22-8-11-24(12-9-22)29(17-19-30)18-20-31;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;1-26-17-18-27(2)24(26)30-20-6-5-14-28-15-11-21(12-16-28)9-10-22-7-3-4-8-23(22)25-13-19-29/h2-3,7-15,17-18,21-23,25H,4-6,16,19-20,24H2,1H3;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;2-3,6-14,16,30-31H,4-5,15,17-21H2,1H3;6-7,10-16,18H,8-9,17,19-21H2,1-5H3;3-4,7-12,15-18,29H,5-6,13-14,19-20H2,1-2H3/q+1;+2;2*+1;+2;+1/p+3.
What are the key properties of 3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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?
3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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 2685.92 g/mol, XLogP of 22.14, 71 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;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-[2-[(E)-2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]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 158384367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).