2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C57H105NO7P+ — CID 165284791

About 2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165284791) has the molecular formula C57H105NO7P+ and a molecular weight of 947.44 g/mol. Its IUPAC name is 2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165284791
• Molecular Formula: C57H105NO7P+
• Molecular Weight: 947.44 g/mol
• Exact Mass: 946.76
• IUPAC Name: 2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-57(59)65-56(55-64-66(60,61)63-53-51-58(3,4)5)54-62-52-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,39,41,56H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-38,40,42-55H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,35-33-,41-39-
• InChIKey: QXSQRBGOLDMOTM-GIKXCRSQSA-O
• XLogP: 17.00
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.44
LogP ≤ 5	17.00
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-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165284791) is 2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QXSQRBGOLDMOTM-GIKXCRSQSA-O. The full InChI is InChI=1S/C57H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-57(59)65-56(55-64-66(60,61)63-53-51-58(3,4)5)54-62-52-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,39,41,56H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-38,40,42-55H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,35-33-,41-39-.

What are the key properties of 2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 947.44 g/mol, XLogP of 17.00, 50 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-pentacosanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165284791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).