(2-methoxy-2-oxoethyl)-trimethylazanium bromide

C6H14BrNO2 — CID 26610

IUPAC(2-methoxy-2-oxoethyl)-trimethylazanium bromide
SMILESCOC(=O)C[N+](C)(C)C.[Br-]
InChIInChI=1S/C6H14NO2.BrH/c1-7(2,3)5-6(8)9-4;/h5H2,1-4H3;1H/q+1;/p-1
InChIKeyFKGRDKMZAIKLTD-UHFFFAOYSA-M
MW212.09 g/mol
LogP-3.13
Rot. Bonds2

About (2-methoxy-2-oxoethyl)-trimethylazanium bromide

(2-methoxy-2-oxoethyl)-trimethylazanium bromide (PubChem CID 26610) has the molecular formula C6H14BrNO2 and a molecular weight of 212.09 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl)-trimethylazanium bromide.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl)-trimethylazanium bromide
PubChem CID26610
Molecular FormulaC6H14BrNO2
Molecular Weight212.09 g/mol
Exact Mass211.02
IUPAC Name(2-methoxy-2-oxoethyl)-trimethylazanium bromide
SMILESCOC(=O)C[N+](C)(C)C.[Br-]
InChIInChI=1S/C6H14NO2.BrH/c1-7(2,3)5-6(8)9-4;/h5H2,1-4H3;1H/q+1;/p-1
InChIKeyFKGRDKMZAIKLTD-UHFFFAOYSA-M
XLogP-3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.09
LogP ≤ 5-3.13
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

Betaine
CID 247
Acetylcholine Bromide
CID 65551
Dimethylaminoethyl acetate
CID 15013
Glycine, N,N-dimethyl-, methyl ester
CID 81569
Betaine monohydrate
CID 24884197
Glycine, N,N-dimethyl-, ethyl ester
CID 118412
Methanaminium, 1-carboxy-N,N,N-trimethyl-, chloride
CID 5702209
1-Aziridineacetic acid, methyl ester
CID 26865
N,N-Diethylglycine Methyl Ester
CID 559451
Potassium N,N-dimethylglycinate
CID 23672318
Glycine, N,N-dimethyl-, sodium salt (1:1)
CID 23695761
2-Ethoxy-N,N,N-trimethyl-2-oxoethan-1-aminium bromide
CID 108932

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl)-trimethylazanium bromide?
The IUPAC name of (2-methoxy-2-oxoethyl)-trimethylazanium bromide (CID 26610) is (2-methoxy-2-oxoethyl)-trimethylazanium bromide.
What is the SMILES notation for (2-methoxy-2-oxoethyl)-trimethylazanium bromide?
The canonical SMILES for (2-methoxy-2-oxoethyl)-trimethylazanium bromide is COC(=O)C[N+](C)(C)C.[Br-].
What is the InChIKey of (2-methoxy-2-oxoethyl)-trimethylazanium bromide?
The InChIKey is FKGRDKMZAIKLTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14NO2.BrH/c1-7(2,3)5-6(8)9-4;/h5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-methoxy-2-oxoethyl)-trimethylazanium bromide?
(2-methoxy-2-oxoethyl)-trimethylazanium bromide has a molecular weight of 212.09 g/mol, XLogP of -3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl)-trimethylazanium bromide is sourced from PubChem (CID 26610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).