2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C56H110N2O6P+ — CID 138194537

About 2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138194537) has the molecular formula C56H110N2O6P+ and a molecular weight of 938.48 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138194537
• Molecular Formula: C56H110N2O6P+
• Molecular Weight: 938.48 g/mol
• Exact Mass: 937.81
• IUPAC Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H109N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-56(60)57-54(53-64-65(61,62)63-52-51-58(3,4)5)55(59)49-47-45-43-41-39-37-35-23-21-19-17-15-13-11-9-7-2/h25-26,28-29,47,49,54-55,59H,6-24,27,30-46,48,50-53H2,1-5H3,(H-,57,60,61,62)/p+1/b26-25-,29-28-,49-47+
• InChIKey: KKIRDFRWZJELIE-DLICLGAQSA-O
• XLogP: 16.59
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 51
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.48
LogP ≤ 5	16.59
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-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138194537) is 2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KKIRDFRWZJELIE-DLICLGAQSA-O. The full InChI is InChI=1S/C56H109N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-56(60)57-54(53-64-65(61,62)63-52-51-58(3,4)5)55(59)49-47-45-43-41-39-37-35-23-21-19-17-15-13-11-9-7-2/h25-26,28-29,47,49,54-55,59H,6-24,27,30-46,48,50-53H2,1-5H3,(H-,57,60,61,62)/p+1/b26-25-,29-28-,49-47+.

What are the key properties of 2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 938.48 g/mol, XLogP of 16.59, 51 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E)-3-hydroxy-2-[[(15Z,18Z)-triaconta-15,18-dienoyl]amino]henicos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138194537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).