[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H96NO7P — CID 138306283

About [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138306283) has the molecular formula C52H96NO7P and a molecular weight of 878.31 g/mol. Its IUPAC name is [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138306283
• Molecular Formula: C52H96NO7P
• Molecular Weight: 878.31 g/mol
• Exact Mass: 877.69
• IUPAC Name: [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C52H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-52(54)60-51(50-59-61(55,56)58-48-46-53(3,4)5)49-57-47-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26,51H,6-8,10,12-14,16,19,22,25,27-50H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-
• InChIKey: YMPKAFFRJKLFIU-BOBJEXFLSA-N
• XLogP: 14.65
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.31
LogP ≤ 5	14.65
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 [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138306283) is [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YMPKAFFRJKLFIU-BOBJEXFLSA-N. The full InChI is InChI=1S/C52H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-52(54)60-51(50-59-61(55,56)58-48-46-53(3,4)5)49-57-47-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26,51H,6-8,10,12-14,16,19,22,25,27-50H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-.

What are the key properties of [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 878.31 g/mol, XLogP of 14.65, 46 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138306283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).