2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate

C79H148N4O6S2 — CID 166078558

About 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate

2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate (PubChem CID 166078558) has the molecular formula C79H148N4O6S2 and a molecular weight of 1314.21 g/mol. Its IUPAC name is 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate
• PubChem CID: 166078558
• Molecular Formula: C79H148N4O6S2
• Molecular Weight: 1314.21 g/mol
• Exact Mass: 1313.08
• IUPAC Name: 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCSSCCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CC1)CC(O)CCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C79H148N4O6S2/c1-5-9-13-17-21-25-29-31-33-35-39-43-47-49-55-75(84)71-82(72-76(85)56-50-48-44-40-36-34-32-30-26-22-18-14-10-6-2)60-53-59-79(88)89-68-66-80-62-64-81(65-63-80)67-70-91-90-69-54-61-83(73-77(86)57-51-45-41-37-27-23-19-15-11-7-3)74-78(87)58-52-46-42-38-28-24-20-16-12-8-4/h9-10,13-14,21-22,25-26,31-34,75-78,84-87H,5-8,11-12,15-20,23-24,27-30,35-74H2,1-4H3/b13-9-,14-10-,25-21-,26-22-,33-31-,34-32-
• InChIKey: ABLXWLVAEPKEHQ-JENRCYIJSA-N
• XLogP: 19.77
• TPSA: 120.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 69
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.21
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate?

The IUPAC name of 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate (CID 166078558) is 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate.

What is the SMILES notation for 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate?

The canonical SMILES for 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(O)CN(CCCC(=O)OCCN1CCN(CCSSCCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CC1)CC(O)CCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate?

The InChIKey is ABLXWLVAEPKEHQ-JENRCYIJSA-N. The full InChI is InChI=1S/C79H148N4O6S2/c1-5-9-13-17-21-25-29-31-33-35-39-43-47-49-55-75(84)71-82(72-76(85)56-50-48-44-40-36-34-32-30-26-22-18-14-10-6-2)60-53-59-79(88)89-68-66-80-62-64-81(65-63-80)67-70-91-90-69-54-61-83(73-77(86)57-51-45-41-37-27-23-19-15-11-7-3)74-78(87)58-52-46-42-38-28-24-20-16-12-8-4/h9-10,13-14,21-22,25-26,31-34,75-78,84-87H,5-8,11-12,15-20,23-24,27-30,35-74H2,1-4H3/b13-9-,14-10-,25-21-,26-22-,33-31-,34-32-.

What are the key properties of 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate?

2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate has a molecular weight of 1314.21 g/mol, XLogP of 19.77, 69 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate is sourced from PubChem (CID 166078558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).