2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C52H95NO7P+ — CID 138200207

About 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138200207) has the molecular formula C52H95NO7P+ and a molecular weight of 877.31 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138200207
• Molecular Formula: C52H95NO7P+
• Molecular Weight: 877.31 g/mol
• Exact Mass: 876.68
• IUPAC Name: 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C52H94NO7P/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/h9,11,15,17-18,20-21,23-24,26,30,32,51H,6-8,10,12-14,16,19,22,25,27-29,31,33-50H2,1-5H3/p+1/b11-9-,17-15-,20-18-,23-21-,26-24-,32-30-
• InChIKey: LBZLVOMPISWMJJ-SXYPCJIDSA-O
• XLogP: 15.05
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.31
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	1
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138200207) is 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is LBZLVOMPISWMJJ-SXYPCJIDSA-O. The full InChI is InChI=1S/C52H94NO7P/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/h9,11,15,17-18,20-21,23-24,26,30,32,51H,6-8,10,12-14,16,19,22,25,27-29,31,33-50H2,1-5H3/p+1/b11-9-,17-15-,20-18-,23-21-,26-24-,32-30-.

What are the key properties of 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 877.31 g/mol, XLogP of 15.05, 45 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoxy]-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138200207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).