2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

C44H55N6O4S2+ — CID 89191661

About 2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide

2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (PubChem CID 89191661) has the molecular formula C44H55N6O4S2+ and a molecular weight of 796.10 g/mol. Its IUPAC name is 2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
• PubChem CID: 89191661
• Molecular Formula: C44H55N6O4S2+
• Molecular Weight: 796.10 g/mol
• Exact Mass: 795.37
• IUPAC Name: 2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide
• SMILES: C=CC(/C=C/c1ccc(N2CCC(O)CC2)cc1)=C\C=N\CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2ccc(N3CCC(O)CC3)cc2)cc1
• InChI: InChI=1S/C44H54N6O4S2/c1-2-35(3-4-36-7-11-39(12-8-36)49-27-18-41(51)19-28-49)15-22-45-33-43(53)46-23-31-55-56-32-24-47-44(54)34-48-25-16-38(17-26-48)6-5-37-9-13-40(14-10-37)50-29-20-42(52)21-30-50/h2-17,22,25-26,41-42,51-52H,1,18-21,23-24,27-34H2,(H-,46,47,53,54)/p+1/b4-3+,35-15+,45-22+
• InChIKey: KNWBEDPGHWVIJU-DYBYSWTNSA-O
• XLogP: 5.58
• TPSA: 121.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.10
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?

The IUPAC name of 2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide (CID 89191661) is 2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide.

What is the SMILES notation for 2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?

The canonical SMILES for 2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is C=CC(/C=C/c1ccc(N2CCC(O)CC2)cc1)=C\C=N\CC(=O)NCCSSCCNC(=O)C[n+]1ccc(/C=C/c2ccc(N3CCC(O)CC3)cc2)cc1.

What is the InChIKey of 2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?

The InChIKey is KNWBEDPGHWVIJU-DYBYSWTNSA-O. The full InChI is InChI=1S/C44H54N6O4S2/c1-2-35(3-4-36-7-11-39(12-8-36)49-27-18-41(51)19-28-49)15-22-45-33-43(53)46-23-31-55-56-32-24-47-44(54)34-48-25-16-38(17-26-48)6-5-37-9-13-40(14-10-37)50-29-20-42(52)21-30-50/h2-17,22,25-26,41-42,51-52H,1,18-21,23-24,27-34H2,(H-,46,47,53,54)/p+1/b4-3+,35-15+,45-22+.

What are the key properties of 2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide?

2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide has a molecular weight of 796.10 g/mol, XLogP of 5.58, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2E,4E)-3-ethenyl-5-[4-(4-hydroxypiperidin-1-yl)phenyl]penta-2,4-dienylidene]amino]-N-[2-[2-[[2-[4-[(E)-2-[4-(4-hydroxypiperidin-1-yl)phenyl]ethenyl]pyridin-1-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide is sourced from PubChem (CID 89191661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).