[(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H101N2O6P — CID 138299275

About [(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138299275) has the molecular formula C52H101N2O6P and a molecular weight of 881.36 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138299275
• Molecular Formula: C52H101N2O6P
• Molecular Weight: 881.36 g/mol
• Exact Mass: 880.74
• IUPAC Name: [(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: C/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H101N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-52(56)53-50(49-60-61(57,58)59-48-47-54(3,4)5)51(55)45-43-41-39-37-15-13-11-9-7-2/h7,9,15,37,43,45,50-51,55H,6,8,10-14,16-36,38-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/b9-7+,37-15+,45-43+
• InChIKey: XQTYVGGWJQFZGU-BDPGLIDGSA-N
• XLogP: 14.40
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.36
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138299275) is [(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is C/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is XQTYVGGWJQFZGU-BDPGLIDGSA-N. The full InChI is InChI=1S/C52H101N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-52(56)53-50(49-60-61(57,58)59-48-47-54(3,4)5)51(55)45-43-41-39-37-15-13-11-9-7-2/h7,9,15,37,43,45,50-51,55H,6,8,10-14,16-36,38-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/b9-7+,37-15+,45-43+.

What are the key properties of [(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 881.36 g/mol, XLogP of 14.40, 47 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138299275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).