2-(trimethylazaniumyl)acetate

C5H11NO2 — CID 247

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IUPAC2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChIKeyKWIUHFFTVRNATP-UHFFFAOYSA-N
MW117.15 g/mol
LogP-1.56
Rot. Bonds2

About 2-(trimethylazaniumyl)acetate

2-(trimethylazaniumyl)acetate (PubChem CID 247) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is 2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2-(trimethylazaniumyl)acetate
PubChem CID247
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChIKeyKWIUHFFTVRNATP-UHFFFAOYSA-N
XLogP-1.56
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-1.56
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 chloride
CID 11545
N,N-Dimethylglycine
CID 673
N,N,N-trimethylglycinium
CID 248
N,N-Dimethylglycine hydrochloride
CID 75605
Glycine, N,N-dimethyl-, methyl ester
CID 81569
(Dimethylammonio)acetate
CID 6971056
Glycine, N,N-dimethyl-, ethyl ester
CID 118412
Betaine monohydrate
CID 24884197
N-methyliminodiacetic acid
CID 20441
Nitrilotriacetate ion
CID 3081459
N,N-Diethylglycine
CID 74151
N,N-Diethylglycine hydrochloride
CID 458470

Frequently Asked Questions

What is the IUPAC name of 2-(trimethylazaniumyl)acetate?
The IUPAC name of 2-(trimethylazaniumyl)acetate (CID 247) is 2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2-(trimethylazaniumyl)acetate is C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-(trimethylazaniumyl)acetate?
The InChIKey is KWIUHFFTVRNATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3.
What are the key properties of 2-(trimethylazaniumyl)acetate?
2-(trimethylazaniumyl)acetate has a molecular weight of 117.15 g/mol, XLogP of -1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).