[(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C51H97N2O6P — CID 138171222

About [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138171222) has the molecular formula C51H97N2O6P and a molecular weight of 865.32 g/mol. Its IUPAC name is [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138171222
• Molecular Formula: C51H97N2O6P
• Molecular Weight: 865.32 g/mol
• Exact Mass: 864.71
• IUPAC Name: [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-50(54)49(48-59-60(56,57)58-47-46-53(3,4)5)52-51(55)45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-2/h15,17,19,21,34,36,42,44,49-50,54H,6-14,16,18,20,22-33,35,37-41,43,45-48H2,1-5H3,(H-,52,55,56,57)/b17-15-,21-19-,36-34+,44-42+
• InChIKey: HQDKKWPAJJENIH-JNAFTLIJSA-N
• XLogP: 13.79
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.32
LogP ≤ 5	13.79
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138171222) is [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HQDKKWPAJJENIH-JNAFTLIJSA-N. The full InChI is InChI=1S/C51H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-50(54)49(48-59-60(56,57)58-47-46-53(3,4)5)52-51(55)45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-2/h15,17,19,21,34,36,42,44,49-50,54H,6-14,16,18,20,22-33,35,37-41,43,45-48H2,1-5H3,(H-,52,55,56,57)/b17-15-,21-19-,36-34+,44-42+.

What are the key properties of [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 865.32 g/mol, XLogP of 13.79, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]octacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138171222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).