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

C65H130N2O6P+ — CID 138294388

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

2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)icosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138294388) has the molecular formula C65H130N2O6P+ and a molecular weight of 1066.74 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)icosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)icosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138294388
• Molecular Formula: C65H130N2O6P+
• Molecular Weight: 1066.74 g/mol
• Exact Mass: 1065.97
• IUPAC Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)icosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H129N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-65(69)66-63(62-73-74(70,71)72-61-60-67(3,4)5)64(68)58-56-54-52-50-48-46-44-21-19-17-15-13-11-9-7-2/h48,50,56,58,63-64,68H,6-47,49,51-55,57,59-62H2,1-5H3,(H-,66,69,70,71)/p+1/b50-48+,58-56+
• InChIKey: XBWVSAYEMVFEGJ-NNBZGGJCSA-O
• XLogP: 20.33
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 61
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.74
LogP ≤ 5	20.33
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-(tetracontanoylamino)icosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)icosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138294388) is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)icosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is XBWVSAYEMVFEGJ-NNBZGGJCSA-O. The full InChI is InChI=1S/C65H129N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-65(69)66-63(62-73-74(70,71)72-61-60-67(3,4)5)64(68)58-56-54-52-50-48-46-44-21-19-17-15-13-11-9-7-2/h48,50,56,58,63-64,68H,6-47,49,51-55,57,59-62H2,1-5H3,(H-,66,69,70,71)/p+1/b50-48+,58-56+.

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

2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)icosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1066.74 g/mol, XLogP of 20.33, 61 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-(tetracontanoylamino)icosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138294388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).