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

C144H198N18O7S6+10 — CID 159043051

IUPAC3-[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
SMILESCC(=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.CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cc[n+](CCSC(=O)c3ccccc3)cc2)cc1.CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(C)CCC[N+](C)(C)C)cc4)cc3)cc2)cc1.Cn1ccnc1SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C44H64N6S2.C29H37N3OS.C25H33N4O2S.C25H37N3OS.C21H27N2O3S/c1-45(27-9-35-49(3,4)5)43-19-15-39(16-20-43)11-13-41-23-29-47(30-24-41)33-37-51-52-38-34-48-31-25-42(26-32-48)14-12-40-17-21-44(22-18-40)46(2)28-10-36-50(6,7)8;1-30(19-8-23-32(2,3)4)28-15-13-25(14-16-28)11-12-26-17-20-31(21-18-26)22-24-34-29(33)27-9-6-5-7-10-27;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;1-22(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;1-18(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/h11-26,29-32H,9-10,27-28,33-38H2,1-8H3;5-7,9-18,20-21H,8,19,22-24H2,1-4H3;4-12,14-16,30-31H,2-3,13,17-21H2,1H3;6-7,10-16,18H,8-9,17,19-21H2,1-5H3;2-11,24-25H,12-17H2,1H3/q+4;+2;+1;+2;+1
InChIKeyJWHUDOVJEYBOGX-UHFFFAOYSA-N
MW2485.69 g/mol
LogP22.80
Rot. Bonds66

About 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

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 (PubChem CID 159043051) has the molecular formula C144H198N18O7S6+10 and a molecular weight of 2485.69 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-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.

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-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
PubChem CID159043051
Molecular FormulaC144H198N18O7S6+10
Molecular Weight2485.69 g/mol
Exact Mass2483.40
IUPAC Name3-[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
SMILESCC(=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.CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cc[n+](CCSC(=O)c3ccccc3)cc2)cc1.CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(C)CCC[N+](C)(C)C)cc4)cc3)cc2)cc1.Cn1ccnc1SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C44H64N6S2.C29H37N3OS.C25H33N4O2S.C25H37N3OS.C21H27N2O3S/c1-45(27-9-35-49(3,4)5)43-19-15-39(16-20-43)11-13-41-23-29-47(30-24-41)33-37-51-52-38-34-48-31-25-42(26-32-48)14-12-40-17-21-44(22-18-40)46(2)28-10-36-50(6,7)8;1-30(19-8-23-32(2,3)4)28-15-13-25(14-16-28)11-12-26-17-20-31(21-18-26)22-24-34-29(33)27-9-6-5-7-10-27;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;1-22(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;1-18(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/h11-26,29-32H,9-10,27-28,33-38H2,1-8H3;5-7,9-18,20-21H,8,19,22-24H2,1-4H3;4-12,14-16,30-31H,2-3,13,17-21H2,1H3;6-7,10-16,18H,8-9,17,19-21H2,1-5H3;2-11,24-25H,12-17H2,1H3/q+4;+2;+1;+2;+1
InChIKeyJWHUDOVJEYBOGX-UHFFFAOYSA-N
XLogP22.80
TPSA192.67 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds66
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002485.69
LogP ≤ 522.80
H-Bond Donors ≤ 54
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-(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 with MolForge

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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
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
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
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;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;2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-4-yl]ethenyl]anilino]ethanol
CID 160270246
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-[3-[(3-methyl-1H-imidazol-3-ium-2-yl)methylsulfanyl]propyl]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 160632625
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;[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]phenyl]-[3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropyl]azanium;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;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 160850446
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-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
CID 162228240

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-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?
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-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) is 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.
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-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?
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-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 is 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.CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cc[n+](CCSC(=O)c3ccccc3)cc2)cc1.CN(CCC[N+](C)(C)C)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(C)CCC[N+](C)(C)C)cc4)cc3)cc2)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-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?
The InChIKey is JWHUDOVJEYBOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H64N6S2.C29H37N3OS.C25H33N4O2S.C25H37N3OS.C21H27N2O3S/c1-45(27-9-35-49(3,4)5)43-19-15-39(16-20-43)11-13-41-23-29-47(30-24-41)33-37-51-52-38-34-48-31-25-42(26-32-48)14-12-40-17-21-44(22-18-40)46(2)28-10-36-50(6,7)8;1-30(19-8-23-32(2,3)4)28-15-13-25(14-16-28)11-12-26-17-20-31(21-18-26)22-24-34-29(33)27-9-6-5-7-10-27;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;1-22(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;1-18(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/h11-26,29-32H,9-10,27-28,33-38H2,1-8H3;5-7,9-18,20-21H,8,19,22-24H2,1-4H3;4-12,14-16,30-31H,2-3,13,17-21H2,1H3;6-7,10-16,18H,8-9,17,19-21H2,1-5H3;2-11,24-25H,12-17H2,1H3/q+4;+2;+1;+2;+1.
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-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?
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 has a molecular weight of 2485.69 g/mol, XLogP of 22.80, 66 rotatable bonds, 4 hydrogen bond donors, and 21 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-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 is sourced from PubChem (CID 159043051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).