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

C45H90N2O6P+ — CID 138304251

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

2-[hydroxy-[(4E,8E)-3-hydroxy-2-(octadecanoylamino)docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138304251) has the molecular formula C45H90N2O6P+ and a molecular weight of 786.20 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(octadecanoylamino)docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(octadecanoylamino)docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138304251
• Molecular Formula: C45H90N2O6P+
• Molecular Weight: 786.20 g/mol
• Exact Mass: 785.65
• IUPAC Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(octadecanoylamino)docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-44(48)43(42-53-54(50,51)52-41-40-47(3,4)5)46-45(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h28,30,36,38,43-44,48H,6-27,29,31-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/p+1/b30-28+,38-36+
• InChIKey: YGCNWLFCJXYXBI-INARCNGISA-O
• XLogP: 12.53
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 41
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.20
LogP ≤ 5	12.53
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-(octadecanoylamino)docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(octadecanoylamino)docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138304251) is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(octadecanoylamino)docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is YGCNWLFCJXYXBI-INARCNGISA-O. The full InChI is InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-44(48)43(42-53-54(50,51)52-41-40-47(3,4)5)46-45(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h28,30,36,38,43-44,48H,6-27,29,31-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/p+1/b30-28+,38-36+.

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

2-[hydroxy-[(4E,8E)-3-hydroxy-2-(octadecanoylamino)docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 786.20 g/mol, XLogP of 12.53, 41 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-(octadecanoylamino)docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138304251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).