2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C62H113NO7P+ — CID 165276629

About 2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165276629) has the molecular formula C62H113NO7P+ and a molecular weight of 1015.56 g/mol. Its IUPAC name is 2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165276629
• Molecular Formula: C62H113NO7P+
• Molecular Weight: 1015.56 g/mol
• Exact Mass: 1014.82
• IUPAC Name: 2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C62H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-34-36-38-40-42-44-46-48-50-52-54-57-67-59-61(60-69-71(65,66)68-58-56-63(3,4)5)70-62(64)55-53-51-49-47-45-43-41-39-37-35-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,35,37,41,43,47,49,61H,6-8,10,12-14,16,18-20,22,24-26,28,30-34,36,38-40,42,44-46,48,50-60H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,37-35-,43-41-,49-47-
• InChIKey: PRTIBGKOJBFLND-BLGZSIDUSA-O
• XLogP: 18.73
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.56
LogP ≤ 5	18.73
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-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165276629) is 2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is PRTIBGKOJBFLND-BLGZSIDUSA-O. The full InChI is InChI=1S/C62H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-34-36-38-40-42-44-46-48-50-52-54-57-67-59-61(60-69-71(65,66)68-58-56-63(3,4)5)70-62(64)55-53-51-49-47-45-43-41-39-37-35-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,35,37,41,43,47,49,61H,6-8,10,12-14,16,18-20,22,24-26,28,30-34,36,38-40,42,44-46,48,50-60H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,37-35-,43-41-,49-47-.

What are the key properties of 2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1015.56 g/mol, XLogP of 18.73, 54 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-octacosoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165276629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).