2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate

C58H116NO8P — CID 24779192

IUPAC2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H116NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-57(60)64-54-56(55-66-68(62,63)65-53-52-59(3,4)5)67-58(61)51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h56H,6-55H2,1-5H3
InChIKeyUNILETGTPHNPDL-UHFFFAOYSA-N
MW986.54 g/mol
LogP17.63
Rot. Bonds56

About 2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate

2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779192) has the molecular formula C58H116NO8P and a molecular weight of 986.54 g/mol. Its IUPAC name is 2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779192
Molecular FormulaC58H116NO8P
Molecular Weight986.54 g/mol
Exact Mass985.84
IUPAC Name2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H116NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-57(60)64-54-56(55-66-68(62,63)65-53-52-59(3,4)5)67-58(61)51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h56H,6-55H2,1-5H3
InChIKeyUNILETGTPHNPDL-UHFFFAOYSA-N
XLogP17.63
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds56
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.54
LogP ≤ 517.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,3-di(pentacosanoyloxy)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

(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104
[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778583
(2-nonadecanoyloxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779165

Frequently Asked Questions

What is the IUPAC name of 2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate (CID 24779192) is 2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is UNILETGTPHNPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H116NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-57(60)64-54-56(55-66-68(62,63)65-53-52-59(3,4)5)67-58(61)51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h56H,6-55H2,1-5H3.
What are the key properties of 2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate?
2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 986.54 g/mol, XLogP of 17.63, 56 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).