2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C58H113NO7P+ — CID 165181711

About 2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165181711) has the molecular formula C58H113NO7P+ and a molecular weight of 967.52 g/mol. Its IUPAC name is 2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165181711
• Molecular Formula: C58H113NO7P+
• Molecular Weight: 967.52 g/mol
• Exact Mass: 966.82
• IUPAC Name: 2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C58H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-53-63-55-57(56-65-67(61,62)64-54-52-59(3,4)5)66-58(60)51-49-47-45-43-41-39-37-35-33-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,33,35,57H,6-14,16,18-20,22,24-32,34,36-56H2,1-5H3/p+1/b17-15-,23-21-,35-33-
• InChIKey: ADZLAXSJIHTKEX-IULWBHMHSA-O
• XLogP: 18.07
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.52
LogP ≤ 5	18.07
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-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165181711) is 2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ADZLAXSJIHTKEX-IULWBHMHSA-O. The full InChI is InChI=1S/C58H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-53-63-55-57(56-65-67(61,62)64-54-52-59(3,4)5)66-58(60)51-49-47-45-43-41-39-37-35-33-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,33,35,57H,6-14,16,18-20,22,24-32,34,36-56H2,1-5H3/p+1/b17-15-,23-21-,35-33-.

What are the key properties of 2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 967.52 g/mol, XLogP of 18.07, 54 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165181711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).