2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C53H105NO8P+ — CID 134725721

About 2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134725721) has the molecular formula C53H105NO8P+ and a molecular weight of 915.40 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134725721
• Molecular Formula: C53H105NO8P+
• Molecular Weight: 915.40 g/mol
• Exact Mass: 914.76
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3,4)5)49-59-52(55)45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h17,19,51H,6-16,18,20-50H2,1-5H3/p+1/b19-17+/t51-/m1/s1
• InChIKey: CYPPQBCLUPTUCI-LDZNKVIGSA-O
• XLogP: 16.09
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.40
LogP ≤ 5	16.09
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-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134725721) is 2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is CYPPQBCLUPTUCI-LDZNKVIGSA-O. The full InChI is InChI=1S/C53H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3,4)5)49-59-52(55)45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-2/h17,19,51H,6-16,18,20-50H2,1-5H3/p+1/b19-17+/t51-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 915.40 g/mol, XLogP of 16.09, 50 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(E)-icos-13-enoyl]oxy-2-pentacosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134725721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).