[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H94NO7P — CID 53481769

About [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 53481769) has the molecular formula C52H94NO7P and a molecular weight of 876.30 g/mol. Its IUPAC name is [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 53481769
• Molecular Formula: C52H94NO7P
• Molecular Weight: 876.30 g/mol
• Exact Mass: 875.68
• IUPAC Name: [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C52H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,51H,6-13,18-19,24-25,30-50H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t51-/m1/s1
• InChIKey: QZMFOSCFDWPISC-KQHSIIGPSA-N
• XLogP: 14.42
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.30
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	0
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 [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 53481769) is [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QZMFOSCFDWPISC-KQHSIIGPSA-N. The full InChI is InChI=1S/C52H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,51H,6-13,18-19,24-25,30-50H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-/t51-/m1/s1.

What are the key properties of [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 876.30 g/mol, XLogP of 14.42, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 53481769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).