[(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C67H129N2O6P — CID 138309866

About [(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138309866) has the molecular formula C67H129N2O6P and a molecular weight of 1089.75 g/mol. Its IUPAC name is [(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138309866
• Molecular Formula: C67H129N2O6P
• Molecular Weight: 1089.75 g/mol
• Exact Mass: 1088.96
• IUPAC Name: [(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H129N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-67(71)68-65(64-75-76(72,73)74-63-62-69(3,4)5)66(70)60-58-56-54-52-50-48-46-21-19-17-15-13-11-9-7-2/h30-31,33-34,50,52,58,60,65-66,70H,6-29,32,35-49,51,53-57,59,61-64H2,1-5H3,(H-,68,71,72,73)/b31-30-,34-33-,52-50+,60-58+
• InChIKey: YXYKDMHCXMATBD-YPUDAADGSA-N
• XLogP: 20.03
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.75
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138309866) is [(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YXYKDMHCXMATBD-YPUDAADGSA-N. The full InChI is InChI=1S/C67H129N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-67(71)68-65(64-75-76(72,73)74-63-62-69(3,4)5)66(70)60-58-56-54-52-50-48-46-21-19-17-15-13-11-9-7-2/h30-31,33-34,50,52,58,60,65-66,70H,6-29,32,35-49,51,53-57,59,61-64H2,1-5H3,(H-,68,71,72,73)/b31-30-,34-33-,52-50+,60-58+.

What are the key properties of [(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1089.75 g/mol, XLogP of 20.03, 61 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E)-2-[[(21Z,24Z)-dotetraconta-21,24-dienoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138309866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).