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

C146H200N24O3S6+12 — CID 158658285

IUPAC3-[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
SMILESCN(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)c1SCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.Cn1cc[n+](C)c1SCCC[n+]1ccc(/C=C/c2ccccc2NCCO)cc1
InChIInChI=1S/C44H64N6S2.C29H34N5S.C25H37N5S.C25H34N4O2S.C23H29N4OS/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;1-28(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;1-26-15-16-27(2)25(26)32-21-3-12-28-13-10-23(11-14-28)5-4-22-6-8-24(9-7-22)29(17-19-30)18-20-31;1-25-16-17-26(2)23(25)29-19-5-13-27-14-10-20(11-15-27)8-9-21-6-3-4-7-22(21)24-12-18-28/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;6-13,17-18H,5,14-16,19-21H2,1-4H3,(H,26,27);4-11,13-16,30-31H,3,12,17-21H2,1-2H3;3-4,6-11,14-17,28H,5,12-13,18-19H2,1-2H3/q+4;+1;2*+2;+1/p+2
InChIKeyICKUFGBEVMBHIQ-UHFFFAOYSA-P
MW2531.77 g/mol
LogP21.53
Rot. Bonds66

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-[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

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 (PubChem CID 158658285) 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-[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.

Molecular Properties

Compound Name3-[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
PubChem CID158658285
Molecular FormulaC146H200N24O3S6+12
Molecular Weight2531.77 g/mol
Exact Mass2529.45
IUPAC Name3-[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
SMILESCN(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)c1SCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.Cn1cc[n+](C)c1SCCC[n+]1ccc(/C=C/c2ccccc2NCCO)cc1
InChIInChI=1S/C44H64N6S2.C29H34N5S.C25H37N5S.C25H34N4O2S.C23H29N4OS/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;1-28(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;1-26-15-16-27(2)25(26)32-21-3-12-28-13-10-23(11-14-28)5-4-22-6-8-24(9-7-22)29(17-19-30)18-20-31;1-25-16-17-26(2)23(25)29-19-5-13-27-14-10-20(11-15-27)8-9-21-6-3-4-7-22(21)24-12-18-28/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;6-13,17-18H,5,14-16,19-21H2,1-4H3,(H,26,27);4-11,13-16,30-31H,3,12,17-21H2,1-2H3;3-4,6-11,14-17,28H,5,12-13,18-19H2,1-2H3/q+4;+1;2*+2;+1/p+2
InChIKeyICKUFGBEVMBHIQ-UHFFFAOYSA-P
XLogP21.53
TPSA184.70 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds66
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002531.77
LogP ≤ 521.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazol-5-amine;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-piperazin-1-ylethyl)-1,3-thiazol-5-amine;2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-(2-piperidin-1-ylethyl)-1,3-thiazol-5-amine;2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]ethanol;3-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]amino]propan-1-ol
CID 157257959
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
4-N-[2-(dimethylamino)ethyl]-6-phenylsulfanyl-2-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;4-N-(3-morpholin-4-ylpropyl)-6-phenylsulfanyl-2-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazine-2,4-diamine;5-phenyl-N-[4-phenylsulfanyl-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine;2-[4-[4-phenylsulfanyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol;4-phenylsulfanyl-6-pyrrolidin-1-yl-N-(3-thiophen-2-yl-2H-pyrrol-5-yl)-1,3,5-triazin-2-amine
CID 158339688
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
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
3-[4-[(E)-2-[1-(3-acetylsulfanylpropyl)pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]propyl-trimethylazanium;3-[4-[(E)-2-[1-(2-benzoylsulfanylethyl)pyridin-1-ium-4-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;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;trimethyl-[3-[N-methyl-4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[methyl-[3-(trimethylazaniumyl)propyl]amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]anilino]propyl]azanium
CID 159043051

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-[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?
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-[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) 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-[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.
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-[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?
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-[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 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)c1SCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.Cn1cc[n+](C)c1SCCC[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-[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?
The InChIKey is ICKUFGBEVMBHIQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H64N6S2.C29H34N5S.C25H37N5S.C25H34N4O2S.C23H29N4OS/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;1-28(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;1-26-15-16-27(2)25(26)32-21-3-12-28-13-10-23(11-14-28)5-4-22-6-8-24(9-7-22)29(17-19-30)18-20-31;1-25-16-17-26(2)23(25)29-19-5-13-27-14-10-20(11-15-27)8-9-21-6-3-4-7-22(21)24-12-18-28/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;6-13,17-18H,5,14-16,19-21H2,1-4H3,(H,26,27);4-11,13-16,30-31H,3,12,17-21H2,1-2H3;3-4,6-11,14-17,28H,5,12-13,18-19H2,1-2H3/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-[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?
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 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-[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 is sourced from PubChem (CID 158658285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).