(2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C57H114NO8P — CID 24779152

IUPAC(2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C57H114NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-32-34-36-38-40-42-44-46-48-50-57(60)66-55(54-65-67(61,62)64-52-51-58(3,4)5)53-63-56(59)49-47-45-43-41-39-37-35-33-31-27-25-23-21-19-17-15-13-11-9-7-2/h55H,6-54H2,1-5H3
InChIKeyPNYOEWZREUSJKR-UHFFFAOYSA-N
MW972.51 g/mol
LogP17.24
Rot. Bonds55

About (2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779152) has the molecular formula C57H114NO8P and a molecular weight of 972.51 g/mol. Its IUPAC name is (2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779152
Molecular FormulaC57H114NO8P
Molecular Weight972.51 g/mol
Exact Mass971.83
IUPAC Name(2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C57H114NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-32-34-36-38-40-42-44-46-48-50-57(60)66-55(54-65-67(61,62)64-52-51-58(3,4)5)53-63-56(59)49-47-45-43-41-39-37-35-33-31-27-25-23-21-19-17-15-13-11-9-7-2/h55H,6-54H2,1-5H3
InChIKeyPNYOEWZREUSJKR-UHFFFAOYSA-N
XLogP17.24
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds55
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.51
LogP ≤ 517.24
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 24779152) is (2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is PNYOEWZREUSJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H114NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-32-34-36-38-40-42-44-46-48-50-57(60)66-55(54-65-67(61,62)64-52-51-58(3,4)5)53-63-56(59)49-47-45-43-41-39-37-35-33-31-27-25-23-21-19-17-15-13-11-9-7-2/h55H,6-54H2,1-5H3.
What are the key properties of (2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 972.51 g/mol, XLogP of 17.24, 55 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexacosanoyloxy-3-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).