[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H89N2O6P — CID 138184187

About [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138184187) has the molecular formula C47H89N2O6P and a molecular weight of 809.21 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138184187
• Molecular Formula: C47H89N2O6P
• Molecular Weight: 809.21 g/mol
• Exact Mass: 808.65
• IUPAC Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]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)CCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C47H89N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-15-13-11-9-7-2/h7,9,15,24-25,32,38,40,45-46,50H,6,8,10-14,16-23,26-31,33-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b9-7+,25-24-,32-15+,40-38+
• InChIKey: JEEKVIYGAFWLQF-QXWRMFSQSA-N
• XLogP: 12.23
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.21
LogP ≤ 5	12.23
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-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138184187) is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]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)CCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JEEKVIYGAFWLQF-QXWRMFSQSA-N. The full InChI is InChI=1S/C47H89N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-15-13-11-9-7-2/h7,9,15,24-25,32,38,40,45-46,50H,6,8,10-14,16-23,26-31,33-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b9-7+,25-24-,32-15+,40-38+.

What are the key properties of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 809.21 g/mol, XLogP of 12.23, 41 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-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138184187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).