2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C44H88N2O6P+ — CID 138190801

About 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138190801) has the molecular formula C44H88N2O6P+ and a molecular weight of 772.17 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138190801
• Molecular Formula: C44H88N2O6P+
• Molecular Weight: 772.17 g/mol
• Exact Mass: 771.64
• IUPAC Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H87N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-17-15-13-11-9-7-2/h27,29,35,37,42-43,47H,6-26,28,30-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/p+1/b29-27+,37-35+
• InChIKey: JYPZVCRIOLDTRS-GHQHJQBOSA-O
• XLogP: 12.14
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.17
LogP ≤ 5	12.14
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-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138190801) is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is JYPZVCRIOLDTRS-GHQHJQBOSA-O. The full InChI is InChI=1S/C44H87N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-17-15-13-11-9-7-2/h27,29,35,37,42-43,47H,6-26,28,30-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/p+1/b29-27+,37-35+.

What are the key properties of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 772.17 g/mol, XLogP of 12.14, 40 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tricosanoylamino)hexadeca-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138190801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).