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

C164H214N26O3S7+12 — CID 159811729

IUPAC2-[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
SMILESCC1C=C[N+](C)=C1SCC[n+]1ccc(/C=C/c2ccccc2NCCO)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.SCC[n+]1ccc(/C=C/c2ccc(NCCCn3ccnc3)cc2)cc1.SCC[n+]1ccc(/C=C/c2ccc(NCCCn3ccnc3)cc2)cc1
InChIInChI=1S/C44H64N6S2.C29H34N5S.C26H36N4O2S.C23H28N3OS.2C21H24N4S/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;1-19-9-13-25(2)23(19)28-18-16-26-14-10-20(11-15-26)7-8-21-5-3-4-6-22(21)24-12-17-27;2*26-17-16-24-13-8-20(9-14-24)3-2-19-4-6-21(7-5-19)23-10-1-12-25-15-11-22-18-25/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;3-11,13-15,19,27H,12,16-18H2,1-2H3;2*2-9,11,13-15,18,26H,1,10,12,16-17H2/q+4;+1;+2;+1;;/p+4
InChIKeyNLCNKSCRHPPLMX-UHFFFAOYSA-R
MW2822.16 g/mol
LogP26.69
Rot. Bonds73

About 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

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 (PubChem CID 159811729) has the molecular formula C164H214N26O3S7+12 and a molecular weight of 2822.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159811729
Molecular FormulaC164H214N26O3S7+12
Molecular Weight2822.16 g/mol
Exact Mass2819.54
IUPAC Name2-[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
SMILESCC1C=C[N+](C)=C1SCC[n+]1ccc(/C=C/c2ccccc2NCCO)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.SCC[n+]1ccc(/C=C/c2ccc(NCCCn3ccnc3)cc2)cc1.SCC[n+]1ccc(/C=C/c2ccc(NCCCn3ccnc3)cc2)cc1
InChIInChI=1S/C44H64N6S2.C29H34N5S.C26H36N4O2S.C23H28N3OS.2C21H24N4S/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;1-19-9-13-25(2)23(19)28-18-16-26-14-10-20(11-15-26)7-8-21-5-3-4-6-22(21)24-12-17-27;2*26-17-16-24-13-8-20(9-14-24)3-2-19-4-6-21(7-5-19)23-10-1-12-25-15-11-22-18-25/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;3-11,13-15,19,27H,12,16-18H2,1-2H3;2*2-9,11,13-15,18,26H,1,10,12,16-17H2/q+4;+1;+2;+1;;/p+4
InChIKeyNLCNKSCRHPPLMX-UHFFFAOYSA-R
XLogP26.69
TPSA214.85 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds73
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002822.16
LogP ≤ 526.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

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 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 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
5-benzyl-2-methyl-N-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-benzyl-2-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-butyl-2-methyl-5-(2-morpholin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-butyl-2-methyl-5-(2-pyrrol-1-ylethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-butyl-2-methyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-butyl-2-methyl-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
CID 158241341
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
4-[5-[[cyclohexyl(methyl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;[(2S)-1-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol;N-(3,5-dimethylphenyl)-4-[4-methyl-5-(methylaminomethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[4-methyl-5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 158373331
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 158475600
CID 158475600

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=C[N+](C)=C1SCC[n+]1ccc(/C=C/c2ccccc2NCCO)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.SCC[n+]1ccc(/C=C/c2ccc(NCCCn3ccnc3)cc2)cc1.SCC[n+]1ccc(/C=C/c2ccc(NCCCn3ccnc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is NLCNKSCRHPPLMX-UHFFFAOYSA-R. The full InChI is InChI=1S/C44H64N6S2.C29H34N5S.C26H36N4O2S.C23H28N3OS.2C21H24N4S/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;1-19-9-13-25(2)23(19)28-18-16-26-14-10-20(11-15-26)7-8-21-5-3-4-6-22(21)24-12-17-27;2*26-17-16-24-13-8-20(9-14-24)3-2-19-4-6-21(7-5-19)23-10-1-12-25-15-11-22-18-25/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;3-11,13-15,19,27H,12,16-18H2,1-2H3;2*2-9,11,13-15,18,26H,1,10,12,16-17H2/q+4;+1;+2;+1;;/p+4.
What are the key properties of 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?
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 has a molecular weight of 2822.16 g/mol, XLogP of 26.69, 73 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159811729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).