2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C57H111NO7P+ — CID 165284154

About 2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165284154) has the molecular formula C57H111NO7P+ and a molecular weight of 953.49 g/mol. Its IUPAC name is 2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165284154
• Molecular Formula: C57H111NO7P+
• Molecular Weight: 953.49 g/mol
• Exact Mass: 952.81
• IUPAC Name: 2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C57H110NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-52-62-54-56(55-64-66(60,61)63-53-51-58(3,4)5)65-57(59)50-48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,25,27,32,34,56H,6-18,20,22-24,26,28-31,33,35-55H2,1-5H3/p+1/b21-19-,27-25-,34-32-
• InChIKey: QVJZTUAEONXMJF-VXXBQQSNSA-O
• XLogP: 17.68
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.49
LogP ≤ 5	17.68
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-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165284154) is 2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QVJZTUAEONXMJF-VXXBQQSNSA-O. The full InChI is InChI=1S/C57H110NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-33-35-37-39-41-43-45-47-49-52-62-54-56(55-64-66(60,61)63-53-51-58(3,4)5)65-57(59)50-48-46-44-42-40-38-36-34-32-30-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,25,27,32,34,56H,6-18,20,22-24,26,28-31,33,35-55H2,1-5H3/p+1/b21-19-,27-25-,34-32-.

What are the key properties of 2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 953.49 g/mol, XLogP of 17.68, 53 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-pentacosoxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165284154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).