2-acetyloxyethyl(trimethyl)azanium bromide

C7H16BrNO2 — CID 547020

IUPAC2-acetyloxyethyl(trimethyl)azanium bromide
SMILESCC(=O)OCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyZEHGKSPCAMLJDC-UHFFFAOYSA-M
MW226.11 g/mol
LogP-2.74
Rot. Bonds3

About 2-acetyloxyethyl(trimethyl)azanium bromide

2-acetyloxyethyl(trimethyl)azanium bromide (PubChem CID 547020) has the molecular formula C7H16BrNO2 and a molecular weight of 226.11 g/mol. Its IUPAC name is 2-acetyloxyethyl(trimethyl)azanium bromide.

Molecular Properties

Compound Name2-acetyloxyethyl(trimethyl)azanium bromide
PubChem CID547020
Molecular FormulaC7H16BrNO2
Molecular Weight226.11 g/mol
Exact Mass225.04
IUPAC Name2-acetyloxyethyl(trimethyl)azanium bromide
SMILESCC(=O)OCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyZEHGKSPCAMLJDC-UHFFFAOYSA-M
XLogP-2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 5-2.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890
CID 158732412
CID 158732412
CID 174726495
CID 174726495
2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
CID 71365429
2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide
CID 45038079
2-acetyloxyethyl(trimethyl)azanium;2-hydroxypropanoic acid
CID 158766752
2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
CID 87534294
2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate
CID 174896043
2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide
CID 54611939
2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate
CID 135203453
2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride
CID 91621430

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl(trimethyl)azanium bromide?
The IUPAC name of 2-acetyloxyethyl(trimethyl)azanium bromide (CID 547020) is 2-acetyloxyethyl(trimethyl)azanium bromide.
What is the SMILES notation for 2-acetyloxyethyl(trimethyl)azanium bromide?
The canonical SMILES for 2-acetyloxyethyl(trimethyl)azanium bromide is CC(=O)OCC[N+](C)(C)C.[Br-].
What is the InChIKey of 2-acetyloxyethyl(trimethyl)azanium bromide?
The InChIKey is ZEHGKSPCAMLJDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-acetyloxyethyl(trimethyl)azanium bromide?
2-acetyloxyethyl(trimethyl)azanium bromide has a molecular weight of 226.11 g/mol, XLogP of -2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl(trimethyl)azanium bromide is sourced from PubChem (CID 547020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).