2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate

C25H52NO5P — CID 5353846

IUPAC2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCOCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C25H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24-25-31-32(27,28)30-23-21-26(2,3)4/h12-13H,5-11,14-25H2,1-4H3/b13-12+
InChIKeyNPLMVGGTFDUQHL-OUKQBFOZSA-N
MW477.67 g/mol
LogP6.25
Rot. Bonds24

About 2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate

2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 5353846) has the molecular formula C25H52NO5P and a molecular weight of 477.67 g/mol. Its IUPAC name is 2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID5353846
Molecular FormulaC25H52NO5P
Molecular Weight477.67 g/mol
Exact Mass477.36
IUPAC Name2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCOCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C25H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24-25-31-32(27,28)30-23-21-26(2,3)4/h12-13H,5-11,14-25H2,1-4H3/b13-12+
InChIKeyNPLMVGGTFDUQHL-OUKQBFOZSA-N
XLogP6.25
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate (CID 5353846) is 2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/CCCCCCCCOCCOP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of 2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NPLMVGGTFDUQHL-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H52NO5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-24-25-31-32(27,28)30-23-21-26(2,3)4/h12-13H,5-11,14-25H2,1-4H3/b13-12+.
What are the key properties of 2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate?
2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 477.67 g/mol, XLogP of 6.25, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-octadec-9-enoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 5353846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).