2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate

C80H154N4O6S2 — CID 174190945

About 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate

2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate (PubChem CID 174190945) has the molecular formula C80H154N4O6S2 and a molecular weight of 1332.27 g/mol. Its IUPAC name is 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate
• PubChem CID: 174190945
• Molecular Formula: C80H154N4O6S2
• Molecular Weight: 1332.27 g/mol
• Exact Mass: 1331.13
• IUPAC Name: 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCC[C@@H](O)CN(C[C@H](O)CCCCCC/C=C\C/C=C\CCCCC)C(C)CCC(=O)OCCN1CCN(CCSSCCCN(CC(O)CCCCCCCCCCCC)CC(O)CCCCCCCCCCCC)CC1
• InChI: InChI=1S/C80H154N4O6S2/c1-6-10-14-18-22-26-30-32-34-36-40-44-48-52-57-78(87)73-84(74-79(88)58-53-49-45-41-37-35-33-31-27-23-19-15-11-7-2)75(5)59-60-80(89)90-68-66-81-62-64-82(65-63-81)67-70-92-91-69-54-61-83(71-76(85)55-50-46-42-38-28-24-20-16-12-8-3)72-77(86)56-51-47-43-39-29-25-21-17-13-9-4/h22-23,26-27,32-35,75-79,85-88H,6-21,24-25,28-31,36-74H2,1-5H3/b26-22-,27-23-,34-32-,35-33-/t75?,76?,77?,78-,79-/m1/s1
• InChIKey: PGAIEWBLLWDOIP-QSZDAVBNSA-N
• XLogP: 20.60
• TPSA: 120.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 71
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.27
LogP ≤ 5	20.60
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[(2R,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate?

The IUPAC name of 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate (CID 174190945) is 2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate.

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

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

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

The InChIKey is PGAIEWBLLWDOIP-QSZDAVBNSA-N. The full InChI is InChI=1S/C80H154N4O6S2/c1-6-10-14-18-22-26-30-32-34-36-40-44-48-52-57-78(87)73-84(74-79(88)58-53-49-45-41-37-35-33-31-27-23-19-15-11-7-2)75(5)59-60-80(89)90-68-66-81-62-64-82(65-63-81)67-70-92-91-69-54-61-83(71-76(85)55-50-46-42-38-28-24-20-16-12-8-3)72-77(86)56-51-47-43-39-29-25-21-17-13-9-4/h22-23,26-27,32-35,75-79,85-88H,6-21,24-25,28-31,36-74H2,1-5H3/b26-22-,27-23-,34-32-,35-33-/t75?,76?,77?,78-,79-/m1/s1.

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

2-[4-[2-[3-[bis(2-hydroxytetradecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(2R,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate has a molecular weight of 1332.27 g/mol, XLogP of 20.60, 71 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[(2R,9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate is sourced from PubChem (CID 174190945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).