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

C57H111NO8P+ — CID 134737422

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

2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134737422) has the molecular formula C57H111NO8P+ and a molecular weight of 969.49 g/mol. Its IUPAC name is 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134737422
• Molecular Formula: C57H111NO8P+
• Molecular Weight: 969.49 g/mol
• Exact Mass: 968.80
• IUPAC Name: 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C57H110NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-32-34-36-38-40-42-44-46-48-50-57(60)66-55(54-65-67(61,62)64-52-51-58(3,4)5)53-63-56(59)49-47-45-43-41-39-37-35-33-31-27-25-23-21-19-17-15-13-11-9-7-2/h34,36,42,44,55H,6-33,35,37-41,43,45-54H2,1-5H3/p+1/b36-34+,44-42+/t55-/m1/s1
• InChIKey: ICFGPNLIZPDOTP-UCMQOPNKSA-O
• XLogP: 17.43
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 53
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.49
LogP ≤ 5	17.43
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-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134737422) is 2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is ICFGPNLIZPDOTP-UCMQOPNKSA-O. The full InChI is InChI=1S/C57H110NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-32-34-36-38-40-42-44-46-48-50-57(60)66-55(54-65-67(61,62)64-52-51-58(3,4)5)53-63-56(59)49-47-45-43-41-39-37-35-33-31-27-25-23-21-19-17-15-13-11-9-7-2/h34,36,42,44,55H,6-33,35,37-41,43,45-54H2,1-5H3/p+1/b36-34+,44-42+/t55-/m1/s1.

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

2-[[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 969.49 g/mol, XLogP of 17.43, 53 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-tricosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134737422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).