chempirical

Betaine monohydrate

C5H13NO3CAS 590-47-6135.16 g/mol

Open in Covalent MOL file
N+OO−H2O
Carboxylic acidQuaternary ammonium

Properties

Molecular formula
C5H13NO3
Molar mass
135.16 g/mol
Exact mass
135.0895 Da
logP
-2.38Crippen estimate
Polar surface area
71.6 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
590-47-6
SMILES
C[N+](C)(C)CC(=O)[O-].O
InChIKey
NJZRLXNBGZBREL-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide (1:1)
  • Ammonium, (carboxymethyl)trimethyl-, hydroxide
  • Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide
  • Trimethylglycine hydroxide
  • Carboxymethyltrimethylammonium hydroxide
  • Betaine hydrate
  • Betafin AP
  • 2-(Trimethylammonio)acetate hydrate

Work with Betaine monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Betaine chloride590-46-575 % similar 3-(2,2,2-Trimethylhydrazinium)propionate dihydrate86426-17-747 % similar Sodium succinate hexahydrate6106-21-444 % similar (3-Carboxypropyl)trimethylammonium chloride6249-56-544 % similar (±)-Carnitine461-06-342 % similar (+)-Carnitine541-14-042 % similar (-)-Carnitine541-15-142 % similar Trisodium nitrilotriacetate monohydrate18662-53-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Betaine monohydrate17146-86-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook