[(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H97N2O6P — CID 138289329

About [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138289329) has the molecular formula C52H97N2O6P and a molecular weight of 877.33 g/mol. Its IUPAC name is [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138289329
• Molecular Formula: C52H97N2O6P
• Molecular Weight: 877.33 g/mol
• Exact Mass: 876.71
• IUPAC Name: [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCC
• InChI: InChI=1S/C52H97N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,28-29,35,37,43,45,50-51,55H,6-14,16,18,20,22-27,30-34,36,38-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/b17-15-,21-19-,29-28+,37-35+,45-43+
• InChIKey: WMAQQIZRZAWGSX-JUXABUGCSA-N
• XLogP: 13.95
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.33
LogP ≤ 5	13.95
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,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138289329) is [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is WMAQQIZRZAWGSX-JUXABUGCSA-N. The full InChI is InChI=1S/C52H97N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-51(55)50(49-60-61(57,58)59-48-47-54(3,4)5)53-52(56)46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,28-29,35,37,43,45,50-51,55H,6-14,16,18,20,22-27,30-34,36,38-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/b17-15-,21-19-,29-28+,37-35+,45-43+.

What are the key properties of [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 877.33 g/mol, XLogP of 13.95, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138289329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).