2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate

C80H154N4O6S2 — CID 174191595

About 2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate

2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate (PubChem CID 174191595) has the molecular formula C80H154N4O6S2 and a molecular weight of 1332.27 g/mol. Its IUPAC name is 2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate
• PubChem CID: 174191595
• Molecular Formula: C80H154N4O6S2
• Molecular Weight: 1332.27 g/mol
• Exact Mass: 1331.13
• IUPAC Name: 2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCC[C@H](O)CN(CCCCSSCCN1CCN(CCOC(=O)CCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CC1)C[C@@H](O)CCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C80H154N4O6S2/c1-5-9-13-17-21-25-29-31-33-35-39-43-47-49-56-76(85)72-83(73-77(86)57-50-48-44-40-36-34-32-30-26-22-18-14-10-6-2)61-53-54-70-91-92-71-68-82-65-63-81(64-66-82)67-69-90-80(89)60-55-62-84(74-78(87)58-51-45-41-37-27-23-19-15-11-7-3)75-79(88)59-52-46-42-38-28-24-20-16-12-8-4/h21-22,25-26,31-34,76-79,85-88H,5-20,23-24,27-30,35-75H2,1-4H3/b25-21-,26-22-,33-31-,34-32-/t76-,77-,78?,79?/m0/s1
• InChIKey: DKFDGEJOOBTGKA-JVILDIDPSA-N
• XLogP: 20.61
• TPSA: 120.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 72
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.27
LogP ≤ 5	20.61
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-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate?

The IUPAC name of 2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate (CID 174191595) is 2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate.

What is the SMILES notation for 2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate?

The canonical SMILES for 2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate is CCCCC/C=C\C/C=C\CCCCCC[C@H](O)CN(CCCCSSCCN1CCN(CCOC(=O)CCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CC1)C[C@@H](O)CCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate?

The InChIKey is DKFDGEJOOBTGKA-JVILDIDPSA-N. The full InChI is InChI=1S/C80H154N4O6S2/c1-5-9-13-17-21-25-29-31-33-35-39-43-47-49-56-76(85)72-83(73-77(86)57-50-48-44-40-36-34-32-30-26-22-18-14-10-6-2)61-53-54-70-91-92-71-68-82-65-63-81(64-66-82)67-69-90-80(89)60-55-62-84(74-78(87)58-51-45-41-37-27-23-19-15-11-7-3)75-79(88)59-52-46-42-38-28-24-20-16-12-8-4/h21-22,25-26,31-34,76-79,85-88H,5-20,23-24,27-30,35-75H2,1-4H3/b25-21-,26-22-,33-31-,34-32-/t76-,77-,78?,79?/m0/s1.

What are the key properties of 2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate?

2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate has a molecular weight of 1332.27 g/mol, XLogP of 20.61, 72 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[bis[(2S,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxytetradecyl)amino]butanoate is sourced from PubChem (CID 174191595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).