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

C73H146N2O6P+ — CID 138312141

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

2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138312141) has the molecular formula C73H146N2O6P+ and a molecular weight of 1178.95 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138312141
• Molecular Formula: C73H146N2O6P+
• Molecular Weight: 1178.95 g/mol
• Exact Mass: 1178.09
• IUPAC Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H145N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-73(77)74-71(70-81-82(78,79)80-69-68-75(3,4)5)72(76)66-64-62-60-58-56-54-52-50-48-46-44-29-27-25-23-21-19-17-15-13-11-9-7-2/h56,58,64,66,71-72,76H,6-55,57,59-63,65,67-70H2,1-5H3,(H-,74,77,78,79)/p+1/b58-56+,66-64+
• InChIKey: ZFBZORRVLCJWOK-BIBKCXGYSA-O
• XLogP: 23.45
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 69
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.95
LogP ≤ 5	23.45
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)octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138312141) is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCC/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)octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZFBZORRVLCJWOK-BIBKCXGYSA-O. The full InChI is InChI=1S/C73H145N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-73(77)74-71(70-81-82(78,79)80-69-68-75(3,4)5)72(76)66-64-62-60-58-56-54-52-50-48-46-44-29-27-25-23-21-19-17-15-13-11-9-7-2/h56,58,64,66,71-72,76H,6-55,57,59-63,65,67-70H2,1-5H3,(H-,74,77,78,79)/p+1/b58-56+,66-64+.

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

2-[hydroxy-[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1178.95 g/mol, XLogP of 23.45, 69 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)octacosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138312141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).