2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C52H99NO8P+ — CID 134736731

About 2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134736731) has the molecular formula C52H99NO8P+ and a molecular weight of 897.34 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134736731
• Molecular Formula: C52H99NO8P+
• Molecular Weight: 897.34 g/mol
• Exact Mass: 896.71
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C52H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h20,22,30,32,36,38,50H,6-19,21,23-29,31,33-35,37,39-49H2,1-5H3/p+1/b22-20+,32-30+,38-36+/t50-/m1/s1
• InChIKey: HVKODKMDFDBTIE-HYXQMTOJSA-O
• XLogP: 15.25
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.34
LogP ≤ 5	15.25
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-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134736731) is 2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C/C/C=C/CCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HVKODKMDFDBTIE-HYXQMTOJSA-O. The full InChI is InChI=1S/C52H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h20,22,30,32,36,38,50H,6-19,21,23-29,31,33-35,37,39-49H2,1-5H3/p+1/b22-20+,32-30+,38-36+/t50-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 897.34 g/mol, XLogP of 15.25, 47 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(5E,8E)-icosa-5,8-dienoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134736731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).