2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate

C72H134N4O6S2 — CID 174190984

About 2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate

2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate (PubChem CID 174190984) has the molecular formula C72H134N4O6S2 and a molecular weight of 1216.02 g/mol. Its IUPAC name is 2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate
• PubChem CID: 174190984
• Molecular Formula: C72H134N4O6S2
• Molecular Weight: 1216.02 g/mol
• Exact Mass: 1214.97
• IUPAC Name: 2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC[C@@H](O)CN(CCCCC(=O)OCCN1CCN(CCSSCCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1)C[C@H](O)CCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C72H134N4O6S2/c1-5-9-13-17-21-23-25-27-29-31-33-35-39-43-50-68(77)64-75(65-69(78)51-44-40-36-34-32-30-28-26-24-22-18-14-10-6-2)53-46-45-52-72(81)82-61-59-73-55-57-74(58-56-73)60-63-84-83-62-47-54-76(66-70(79)48-41-37-19-15-11-7-3)67-71(80)49-42-38-20-16-12-8-4/h9-10,13-14,21-24,27-30,68-71,77-80H,5-8,11-12,15-20,25-26,31-67H2,1-4H3/b13-9-,14-10-,23-21-,24-22-,29-27-,30-28-/t68-,69-,70?,71?/m1/s1
• InChIKey: FRNVSJHWHGSENK-RTWNYRCRSA-N
• XLogP: 17.04
• TPSA: 120.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 62
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.02
LogP ≤ 5	17.04
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-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate?

The IUPAC name of 2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate (CID 174190984) is 2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate.

What is the SMILES notation for 2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate?

The canonical SMILES for 2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate is CC/C=C\C/C=C\C/C=C\CCCCCC[C@@H](O)CN(CCCCC(=O)OCCN1CCN(CCSSCCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC1)C[C@H](O)CCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of 2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate?

The InChIKey is FRNVSJHWHGSENK-RTWNYRCRSA-N. The full InChI is InChI=1S/C72H134N4O6S2/c1-5-9-13-17-21-23-25-27-29-31-33-35-39-43-50-68(77)64-75(65-69(78)51-44-40-36-34-32-30-28-26-24-22-18-14-10-6-2)53-46-45-52-72(81)82-61-59-73-55-57-74(58-56-73)60-63-84-83-62-47-54-76(66-70(79)48-41-37-19-15-11-7-3)67-71(80)49-42-38-20-16-12-8-4/h9-10,13-14,21-24,27-30,68-71,77-80H,5-8,11-12,15-20,25-26,31-67H2,1-4H3/b13-9-,14-10-,23-21-,24-22-,29-27-,30-28-/t68-,69-,70?,71?/m1/s1.

What are the key properties of 2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate?

2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate has a molecular weight of 1216.02 g/mol, XLogP of 17.04, 62 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-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate is sourced from PubChem (CID 174190984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).