2-icosanoylperoxyethyl(trimethyl)azanium

C25H52NO3+ — CID 56989378

IUPAC2-icosanoylperoxyethyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OOCC[N+](C)(C)C
InChIInChI=1S/C25H52NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)29-28-24-23-26(2,3)4/h5-24H2,1-4H3/q+1
InChIKeyVNTPFJFBESQZJW-UHFFFAOYSA-N
MW414.70 g/mol
LogP7.21
Rot. Bonds22

About 2-icosanoylperoxyethyl(trimethyl)azanium

2-icosanoylperoxyethyl(trimethyl)azanium (PubChem CID 56989378) has the molecular formula C25H52NO3+ and a molecular weight of 414.70 g/mol. Its IUPAC name is 2-icosanoylperoxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-icosanoylperoxyethyl(trimethyl)azanium
PubChem CID56989378
Molecular FormulaC25H52NO3+
Molecular Weight414.70 g/mol
Exact Mass414.39
IUPAC Name2-icosanoylperoxyethyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OOCC[N+](C)(C)C
InChIInChI=1S/C25H52NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)29-28-24-23-26(2,3)4/h5-24H2,1-4H3/q+1
InChIKeyVNTPFJFBESQZJW-UHFFFAOYSA-N
XLogP7.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

octadecyl octadecaneperoxoate
CID 139705570
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
2-hydroxyethyl octadecaneperoxoate
CID 87676050
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
2-(2-hydroxyethoxy)ethyl dodecaneperoxoate
CID 174716237
propanoyl dodecaneperoxoate
CID 88596729
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063

Frequently Asked Questions

What is the IUPAC name of 2-icosanoylperoxyethyl(trimethyl)azanium?
The IUPAC name of 2-icosanoylperoxyethyl(trimethyl)azanium (CID 56989378) is 2-icosanoylperoxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-icosanoylperoxyethyl(trimethyl)azanium?
The canonical SMILES for 2-icosanoylperoxyethyl(trimethyl)azanium is CCCCCCCCCCCCCCCCCCCC(=O)OOCC[N+](C)(C)C.
What is the InChIKey of 2-icosanoylperoxyethyl(trimethyl)azanium?
The InChIKey is VNTPFJFBESQZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)29-28-24-23-26(2,3)4/h5-24H2,1-4H3/q+1.
What are the key properties of 2-icosanoylperoxyethyl(trimethyl)azanium?
2-icosanoylperoxyethyl(trimethyl)azanium has a molecular weight of 414.70 g/mol, XLogP of 7.21, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosanoylperoxyethyl(trimethyl)azanium is sourced from PubChem (CID 56989378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).