2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride

C6H14ClNO3 — CID 91621430

IUPAC2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride
SMILESCC(=O)OCC[N+](C)(C)[O-].Cl
InChIInChI=1S/C6H13NO3.ClH/c1-6(8)10-5-4-7(2,3)9;/h4-5H2,1-3H3;1H
InChIKeyDPFHMLKJCMMYPI-UHFFFAOYSA-N
MW183.63 g/mol
LogP0.55
Rot. Bonds3

About 2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride

2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride (PubChem CID 91621430) has the molecular formula C6H14ClNO3 and a molecular weight of 183.63 g/mol. Its IUPAC name is 2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride.

Molecular Properties

Compound Name2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride
PubChem CID91621430
Molecular FormulaC6H14ClNO3
Molecular Weight183.63 g/mol
Exact Mass183.07
IUPAC Name2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride
SMILESCC(=O)OCC[N+](C)(C)[O-].Cl
InChIInChI=1S/C6H13NO3.ClH/c1-6(8)10-5-4-7(2,3)9;/h4-5H2,1-3H3;1H
InChIKeyDPFHMLKJCMMYPI-UHFFFAOYSA-N
XLogP0.55
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.63
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890
CID 158732412
CID 158732412
2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
CID 71365429
2-acetyloxyethyl-[10-[2-acetyloxyethyl(dimethyl)azaniumyl]decyl]-dimethylazanium bromide
CID 54611939
CID 174726495
CID 174726495
2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
CID 87534294
2-acetyloxyethyl(triethyl)azanium bromide
CID 24833373
2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
2-acetyloxyethyl(trimethyl)azanium;2-hydroxypropanoic acid
CID 158766752
2-acetyloxyethyl-dimethyl-prop-2-ynylazanium
CID 546954

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride?
The IUPAC name of 2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride (CID 91621430) is 2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride.
What is the SMILES notation for 2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride?
The canonical SMILES for 2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride is CC(=O)OCC[N+](C)(C)[O-].Cl.
What is the InChIKey of 2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride?
The InChIKey is DPFHMLKJCMMYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3.ClH/c1-6(8)10-5-4-7(2,3)9;/h4-5H2,1-3H3;1H.
What are the key properties of 2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride?
2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride has a molecular weight of 183.63 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride is sourced from PubChem (CID 91621430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).