2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium

C56H112N2O6P+ — CID 138186187

About 2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138186187) has the molecular formula C56H112N2O6P+ and a molecular weight of 940.49 g/mol. Its IUPAC name is 2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138186187
• Molecular Formula: C56H112N2O6P+
• Molecular Weight: 940.49 g/mol
• Exact Mass: 939.83
• IUPAC Name: 2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H111N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-56(60)57-54(53-64-65(61,62)63-52-51-58(3,4)5)55(59)49-47-45-43-41-39-37-35-23-21-19-17-15-13-11-9-7-2/h25-26,28-29,54-55,59H,6-24,27,30-53H2,1-5H3,(H-,57,60,61,62)/p+1/b26-25-,29-28-
• InChIKey: JKPRWINQIWSVFL-LKWRTGPGSA-O
• XLogP: 16.82
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 52
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.49
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138186187) is 2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is JKPRWINQIWSVFL-LKWRTGPGSA-O. The full InChI is InChI=1S/C56H111N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-56(60)57-54(53-64-65(61,62)63-52-51-58(3,4)5)55(59)49-47-45-43-41-39-37-35-23-21-19-17-15-13-11-9-7-2/h25-26,28-29,54-55,59H,6-24,27,30-53H2,1-5H3,(H-,57,60,61,62)/p+1/b26-25-,29-28-.

What are the key properties of 2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 940.49 g/mol, XLogP of 16.82, 52 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicosoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138186187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).