2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C72H139NO8P+ — CID 164506309

About 2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164506309) has the molecular formula C72H139NO8P+ and a molecular weight of 1177.88 g/mol. Its IUPAC name is 2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164506309
• Molecular Formula: C72H139NO8P+
• Molecular Weight: 1177.88 g/mol
• Exact Mass: 1177.02
• IUPAC Name: 2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C72H138NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-72(75)81-70(69-80-82(76,77)79-67-66-73(3,4)5)68-78-71(74)64-62-60-58-56-54-52-50-48-46-25-23-21-19-17-15-13-11-9-7-2/h18,20,24,26,28-29,70H,6-17,19,21-23,25,27,30-69H2,1-5H3/p+1/b20-18-,26-24-,29-28-
• InChIKey: ZRROTYAGOBLAED-ACCFFDQJSA-O
• XLogP: 23.06
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 67
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1177.88
LogP ≤ 5	23.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164506309) is 2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZRROTYAGOBLAED-ACCFFDQJSA-O. The full InChI is InChI=1S/C72H138NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-72(75)81-70(69-80-82(76,77)79-67-66-73(3,4)5)68-78-71(74)64-62-60-58-56-54-52-50-48-46-25-23-21-19-17-15-13-11-9-7-2/h18,20,24,26,28-29,70H,6-17,19,21-23,25,27,30-69H2,1-5H3/p+1/b20-18-,26-24-,29-28-.

What are the key properties of 2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1177.88 g/mol, XLogP of 23.06, 67 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-docosanoyloxy-2-[(28Z,31Z,34Z)-dotetraconta-28,31,34-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164506309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).