2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C58H113NO8P+ — CID 134758104

About 2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134758104) has the molecular formula C58H113NO8P+ and a molecular weight of 983.51 g/mol. Its IUPAC name is 2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134758104
• Molecular Formula: C58H113NO8P+
• Molecular Weight: 983.51 g/mol
• Exact Mass: 982.82
• IUPAC Name: 2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C58H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-32-34-36-38-40-42-44-46-48-50-57(60)64-54-56(55-66-68(62,63)65-53-52-59(3,4)5)67-58(61)51-49-47-45-43-41-39-37-35-33-30-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42,44,56H,6-20,22,24-41,43,45-55H2,1-5H3/p+1/b23-21+,44-42+/t56-/m1/s1
• InChIKey: PIPAHPBQCDQMFD-RVNKDXMASA-O
• XLogP: 17.82
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 54
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.51
LogP ≤ 5	17.82
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)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134758104) is 2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is PIPAHPBQCDQMFD-RVNKDXMASA-O. The full InChI is InChI=1S/C58H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-31-32-34-36-38-40-42-44-46-48-50-57(60)64-54-56(55-66-68(62,63)65-53-52-59(3,4)5)67-58(61)51-49-47-45-43-41-39-37-35-33-30-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42,44,56H,6-20,22,24-41,43,45-55H2,1-5H3/p+1/b23-21+,44-42+/t56-/m1/s1.

What are the key properties of 2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 983.51 g/mol, XLogP of 17.82, 54 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[(E)-hexacos-5-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134758104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).