2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C56H111NO8P+ — CID 138206170

About 2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138206170) has the molecular formula C56H111NO8P+ and a molecular weight of 957.48 g/mol. Its IUPAC name is 2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138206170
• Molecular Formula: C56H111NO8P+
• Molecular Weight: 957.48 g/mol
• Exact Mass: 956.80
• IUPAC Name: 2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C56H110NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,54H,6-24,26,28-53H2,1-5H3/p+1/b27-25-
• InChIKey: LULFRRLASOGSLR-RFBIWTDZSA-O
• XLogP: 17.26
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 53
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.48
LogP ≤ 5	17.26
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-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138206170) is 2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is LULFRRLASOGSLR-RFBIWTDZSA-O. The full InChI is InChI=1S/C56H110NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-55(58)62-52-54(53-64-66(60,61)63-51-50-57(3,4)5)65-56(59)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,54H,6-24,26,28-53H2,1-5H3/p+1/b27-25-.

What are the key properties of 2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 957.48 g/mol, XLogP of 17.26, 53 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-tetracosanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138206170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).