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)

C125H174N18O9S5+8 — CID 160632625

About 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)

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) (PubChem CID 160632625) has the molecular formula C125H174N18O9S5+8 and a molecular weight of 2233.22 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-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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 160632625
• Molecular Formula: C125H174N18O9S5+8
• Molecular Weight: 2233.22 g/mol
• Exact Mass: 2231.23
• IUPAC Name: 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)
• SMILES: CC(=O)SCCC[n+]1ccccc1/C=C/c1ccc(N(C)CCC[N+](C)(C)C)cc1.CCOC(=O)SCC[n+]1ccc(/C=C/c2ccc(N(C)CCC[N+](C)(C)C)cc2)cc1.C[n+]1cc[nH]c1CSCCC[n+]1ccccc1/C=C/c1ccc(N(CCO)CCO)cc1.Cn1ccnc1SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.Cn1ccnc1SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1
• InChI: InChI=1S/3C25H33N4O2S.C25H37N3O2S.C25H37N3OS/c2*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;1-27-15-12-26-25(27)21-32-20-4-14-28-13-3-2-5-23(28)9-6-22-7-10-24(11-8-22)29(16-18-30)17-19-31;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/h2*4-12,14-16,30-31H,2-3,13,17-21H2,1H3;2-3,5-13,15,30-31H,4,14,16-21H2,1H3;8-15,17-18H,6-7,16,19-21H2,1-5H3;6-7,10-16,18H,8-9,17,19-21H2,1-5H3/q3*+1;2*+2/p+1
• InChIKey: RICNMYUPLLXZQG-UHFFFAOYSA-O
• XLogP: 17.81
• TPSA: 255.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 61
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2233.22
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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;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)?

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-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) is 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).

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-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)?

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-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) is CC(=O)SCCC[n+]1ccccc1/C=C/c1ccc(N(C)CCC[N+](C)(C)C)cc1.CCOC(=O)SCC[n+]1ccc(/C=C/c2ccc(N(C)CCC[N+](C)(C)C)cc2)cc1.C[n+]1cc[nH]c1CSCCC[n+]1ccccc1/C=C/c1ccc(N(CCO)CCO)cc1.Cn1ccnc1SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)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-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)?

The InChIKey is RICNMYUPLLXZQG-UHFFFAOYSA-O. The full InChI is InChI=1S/3C25H33N4O2S.C25H37N3O2S.C25H37N3OS/c2*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;1-27-15-12-26-25(27)21-32-20-4-14-28-13-3-2-5-23(28)9-6-22-7-10-24(11-8-22)29(16-18-30)17-19-31;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/h2*4-12,14-16,30-31H,2-3,13,17-21H2,1H3;2-3,5-13,15,30-31H,4,14,16-21H2,1H3;8-15,17-18H,6-7,16,19-21H2,1-5H3;6-7,10-16,18H,8-9,17,19-21H2,1-5H3/q3*+1;2*+2/p+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-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)?

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) has a molecular weight of 2233.22 g/mol, XLogP of 17.81, 61 rotatable bonds, 7 hydrogen bond donors, and 23 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-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) is sourced from PubChem (CID 160632625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).