2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C24H53NO7P+ — CID 87608427

IUPAC2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOO[C@@H](CO)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C24H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-32-24(22-26)23-31-33(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/p+1/t24-/m0/s1
InChIKeyYATOYKZASCIZEY-DEOSSOPVSA-O
MW498.66 g/mol
LogP5.62
Rot. Bonds25

About 2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 87608427) has the molecular formula C24H53NO7P+ and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID87608427
Molecular FormulaC24H53NO7P+
Molecular Weight498.66 g/mol
Exact Mass498.36
IUPAC Name2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOO[C@@H](CO)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C24H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-32-24(22-26)23-31-33(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/p+1/t24-/m0/s1
InChIKeyYATOYKZASCIZEY-DEOSSOPVSA-O
XLogP5.62
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 87608427) is 2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOO[C@@H](CO)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YATOYKZASCIZEY-DEOSSOPVSA-O. The full InChI is InChI=1S/C24H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-32-24(22-26)23-31-33(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/p+1/t24-/m0/s1.
What are the key properties of 2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 498.66 g/mol, XLogP of 5.62, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-hexadecylperoxy-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87608427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).