2-(trimethylazaniumyl)acetate;hydrate

C5H13NO3 — CID 24884197

IUPAC2-(trimethylazaniumyl)acetate;hydrate
SMILESC[N+](C)(C)CC(=O)[O-].O
InChIInChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2
InChIKeyNJZRLXNBGZBREL-UHFFFAOYSA-N
MW135.16 g/mol
LogP-2.38
Rot. Bonds2

About 2-(trimethylazaniumyl)acetate;hydrate

2-(trimethylazaniumyl)acetate;hydrate (PubChem CID 24884197) has the molecular formula C5H13NO3 and a molecular weight of 135.16 g/mol. Its IUPAC name is 2-(trimethylazaniumyl)acetate;hydrate.

Molecular Properties

Compound Name2-(trimethylazaniumyl)acetate;hydrate
PubChem CID24884197
Molecular FormulaC5H13NO3
Molecular Weight135.16 g/mol
Exact Mass135.09
IUPAC Name2-(trimethylazaniumyl)acetate;hydrate
SMILESC[N+](C)(C)CC(=O)[O-].O
InChIInChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2
InChIKeyNJZRLXNBGZBREL-UHFFFAOYSA-N
XLogP-2.38
TPSA71.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 5-2.38
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
Betaine chloride
CID 11545
N,N-Dimethylglycine
CID 673
Nitrilotriacetic Acid
CID 8758
N,N,N-trimethylglycinium
CID 248
Trisodium nitrilotriacetate monohydrate
CID 29194
N,N-Dimethylglycine hydrochloride
CID 75605
(Dimethylammonio)acetate
CID 6971056
Glycine, N,N-dimethyl-, methyl ester
CID 81569
Sodium nitriloacetate
CID 23674482
N-methyliminodiacetic acid
CID 20441
N,N-Diethylglycine
CID 74151

Frequently Asked Questions

What is the IUPAC name of 2-(trimethylazaniumyl)acetate;hydrate?
The IUPAC name of 2-(trimethylazaniumyl)acetate;hydrate (CID 24884197) is 2-(trimethylazaniumyl)acetate;hydrate.
What is the SMILES notation for 2-(trimethylazaniumyl)acetate;hydrate?
The canonical SMILES for 2-(trimethylazaniumyl)acetate;hydrate is C[N+](C)(C)CC(=O)[O-].O.
What is the InChIKey of 2-(trimethylazaniumyl)acetate;hydrate?
The InChIKey is NJZRLXNBGZBREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2.
What are the key properties of 2-(trimethylazaniumyl)acetate;hydrate?
2-(trimethylazaniumyl)acetate;hydrate has a molecular weight of 135.16 g/mol, XLogP of -2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethylazaniumyl)acetate;hydrate is sourced from PubChem (CID 24884197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).