2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C59H115NO8P+ — CID 134761337

About 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134761337) has the molecular formula C59H115NO8P+ and a molecular weight of 997.54 g/mol. Its IUPAC name is 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134761337
• Molecular Formula: C59H115NO8P+
• Molecular Weight: 997.54 g/mol
• Exact Mass: 996.84
• IUPAC Name: 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C59H114NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-59(62)68-57(56-67-69(63,64)66-54-53-60(3,4)5)55-65-58(61)51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36,38,44,46,57H,6-35,37,39-43,45,47-56H2,1-5H3/p+1/b38-36+,46-44+/t57-/m1/s1
• InChIKey: QLRQVJHJNFPNPG-GRYCFNLHSA-O
• XLogP: 18.21
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 55
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.54
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134761337) is 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QLRQVJHJNFPNPG-GRYCFNLHSA-O. The full InChI is InChI=1S/C59H114NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-59(62)68-57(56-67-69(63,64)66-54-53-60(3,4)5)55-65-58(61)51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36,38,44,46,57H,6-35,37,39-43,45,47-56H2,1-5H3/p+1/b38-36+,46-44+/t57-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 997.54 g/mol, XLogP of 18.21, 55 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134761337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).