[(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate

C28H58NO4P — CID 10323834

IUPAC[(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)([O-])OCCC[N+](C)(C)C
InChIInChI=1S/C28H58NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-32-34(30,31)33-28-25-26-29(2,3)4/h12-13H,5-11,14-28H2,1-4H3/b13-12-
InChIKeyJRNJGNRNGUZCTF-SEYXRHQNSA-N
MW503.75 g/mol
LogP8.18
Rot. Bonds26

About [(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate

[(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate (PubChem CID 10323834) has the molecular formula C28H58NO4P and a molecular weight of 503.75 g/mol. Its IUPAC name is [(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate.

Molecular Properties

Compound Name[(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate
PubChem CID10323834
Molecular FormulaC28H58NO4P
Molecular Weight503.75 g/mol
Exact Mass503.41
IUPAC Name[(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)([O-])OCCC[N+](C)(C)C
InChIInChI=1S/C28H58NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-32-34(30,31)33-28-25-26-29(2,3)4/h12-13H,5-11,14-28H2,1-4H3/b13-12-
InChIKeyJRNJGNRNGUZCTF-SEYXRHQNSA-N
XLogP8.18
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.75
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate?
The IUPAC name of [(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate (CID 10323834) is [(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate.
What is the SMILES notation for [(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate?
The canonical SMILES for [(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate is CCCCCCCC/C=C\CCCCCCCCCCCCOP(=O)([O-])OCCC[N+](C)(C)C.
What is the InChIKey of [(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate?
The InChIKey is JRNJGNRNGUZCTF-SEYXRHQNSA-N. The full InChI is InChI=1S/C28H58NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-32-34(30,31)33-28-25-26-29(2,3)4/h12-13H,5-11,14-28H2,1-4H3/b13-12-.
What are the key properties of [(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate?
[(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate has a molecular weight of 503.75 g/mol, XLogP of 8.18, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-docos-13-enyl] 3-(trimethylazaniumyl)propyl phosphate is sourced from PubChem (CID 10323834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).