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

C96H134N12O8S4+6 — CID 162228240

About 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

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 (PubChem CID 162228240) has the molecular formula C96H134N12O8S4+6 and a molecular weight of 1712.47 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162228240
• Molecular Formula: C96H134N12O8S4+6
• Molecular Weight: 1712.47 g/mol
• Exact Mass: 1710.93
• IUPAC Name: 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
• SMILES: 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.Cn1ccnc1SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1
• InChI: InChI=1S/C25H33N4O2S.C25H37N3O2S.C25H37N3OS.C21H27N2O3S/c1-27-16-12-26-25(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;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/h4-12,14-16,30-31H,2-3,13,17-21H2,1H3;8-15,17-18H,6-7,16,19-21H2,1-5H3;6-7,10-16,18H,8-9,17,19-21H2,1-5H3;2-11,24-25H,12-17H2,1H3/q+1;2*+2;+1
• InChIKey: ZVBAUMTWMYWMEF-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 187.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 45
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1712.47
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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'}

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;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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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.CCOC(=O)SCC[n+]1ccc(/C=C/c2ccc(N(C)CCC[N+](C)(C)C)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;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?

The InChIKey is ZVBAUMTWMYWMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N4O2S.C25H37N3O2S.C25H37N3OS.C21H27N2O3S/c1-27-16-12-26-25(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;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/h4-12,14-16,30-31H,2-3,13,17-21H2,1H3;8-15,17-18H,6-7,16,19-21H2,1-5H3;6-7,10-16,18H,8-9,17,19-21H2,1-5H3;2-11,24-25H,12-17H2,1H3/q+1;2*+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;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?

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 has a molecular weight of 1712.47 g/mol, XLogP of 14.37, 45 rotatable bonds, 4 hydrogen bond donors, and 18 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;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 is sourced from PubChem (CID 162228240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).