2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C64H113NO7P+ — CID 165318494

About 2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165318494) has the molecular formula C64H113NO7P+ and a molecular weight of 1039.58 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165318494
• Molecular Formula: C64H113NO7P+
• Molecular Weight: 1039.58 g/mol
• Exact Mass: 1038.82
• IUPAC Name: 2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C64H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-69-61-63(62-71-73(67,68)70-60-58-65(3,4)5)72-64(66)57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,25-28,31-34,38,40,63H,6-7,9,11-13,15,17-18,23-24,29-30,35-37,39,41-62H2,1-5H3/p+1/b10-8-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,40-38-
• InChIKey: WVDNXSVZKCLCSE-YZNVULFGSA-O
• XLogP: 19.06
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.58
LogP ≤ 5	19.06
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-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165318494) is 2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of 2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is WVDNXSVZKCLCSE-YZNVULFGSA-O. The full InChI is InChI=1S/C64H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-69-61-63(62-71-73(67,68)70-60-58-65(3,4)5)72-64(66)57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,25-28,31-34,38,40,63H,6-7,9,11-13,15,17-18,23-24,29-30,35-37,39,41-62H2,1-5H3/p+1/b10-8-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-,40-38-.

What are the key properties of 2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1039.58 g/mol, XLogP of 19.06, 54 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165318494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).