[2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H112NO7P — CID 165200179

IUPAC[2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-34-36-38-40-42-44-46-48-51-61-53-55(54-63-65(59,60)62-52-50-57(3,4)5)64-56(58)49-47-45-43-41-39-37-35-33-31-25-23-21-19-17-15-13-11-9-7-2/h24,26,55H,6-23,25,27-54H2,1-5H3/b26-24-
InChIKeyCZFRFZOEXLDCQN-LCUIJRPUSA-N
MW942.49 g/mol
LogP17.10
Rot. Bonds54

About [2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165200179) has the molecular formula C56H112NO7P and a molecular weight of 942.49 g/mol. Its IUPAC name is [2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165200179
Molecular FormulaC56H112NO7P
Molecular Weight942.49 g/mol
Exact Mass941.82
IUPAC Name[2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-34-36-38-40-42-44-46-48-51-61-53-55(54-63-65(59,60)62-52-50-57(3,4)5)64-56(58)49-47-45-43-41-39-37-35-33-31-25-23-21-19-17-15-13-11-9-7-2/h24,26,55H,6-23,25,27-54H2,1-5H3/b26-24-
InChIKeyCZFRFZOEXLDCQN-LCUIJRPUSA-N
XLogP17.10
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.49
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165315724
[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165308773
[3-docosoxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165322302
[3-decoxy-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165285762
[2-[(Z)-heptadec-9-enoyl]oxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138247801
[2-heptadecanoyloxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138299708
[2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165285731
[3-[(Z)-hexacos-15-enoxy]-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165304703
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165199512
[3-dodecoxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165242838
[2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165331910
[2-nonanoyloxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165231526

Frequently Asked Questions

What is the IUPAC name of [2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165200179) is [2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CZFRFZOEXLDCQN-LCUIJRPUSA-N. The full InChI is InChI=1S/C56H112NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-34-36-38-40-42-44-46-48-51-61-53-55(54-63-65(59,60)62-52-50-57(3,4)5)64-56(58)49-47-45-43-41-39-37-35-33-31-25-23-21-19-17-15-13-11-9-7-2/h24,26,55H,6-23,25,27-54H2,1-5H3/b26-24-.
What are the key properties of [2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 942.49 g/mol, XLogP of 17.10, 54 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-docosanoyloxy-3-[(Z)-hexacos-15-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165200179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).