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

C52H95NO8P+ — CID 138180261

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

2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138180261) has the molecular formula C52H95NO8P+ and a molecular weight of 893.30 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138180261
• Molecular Formula: C52H95NO8P+
• Molecular Weight: 893.30 g/mol
• Exact Mass: 892.68
• IUPAC Name: 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C52H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-25,50H,6-8,10,12-14,16,19,22,26-49H2,1-5H3/p+1/b11-9-,17-15-,20-18-,23-21-,25-24-
• InChIKey: IRXJTBGGJFHNNO-YVDGHLIESA-O
• XLogP: 14.81
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.30
LogP ≤ 5	14.81
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-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138180261) is 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is IRXJTBGGJFHNNO-YVDGHLIESA-O. The full InChI is InChI=1S/C52H94NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-28-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-25,50H,6-8,10,12-14,16,19,22,26-49H2,1-5H3/p+1/b11-9-,17-15-,20-18-,23-21-,25-24-.

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

2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 893.30 g/mol, XLogP of 14.81, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138180261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).