chempirical

3-(2,2,2-Trimethylhydrazinium)propionate dihydrate

C6H18N2O4CAS 86426-17-7182.22 g/mol

Open in Covalent MOL file
N+NHOO−H2OH2O
Carboxylic acidQuaternary ammoniumSecondary amine

Properties

Molecular formula
C6H18N2O4
Molar mass
182.22 g/mol
Exact mass
182.1267 Da
logP
-3.31Crippen estimate
Polar surface area
115.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Identifiers

CAS number
86426-17-7
SMILES
C[N+](C)(C)NCCC(=O)[O-].O.O
InChIKey
JFWLFLLRLZSBRA-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N2O2.2H2O/c1-8(2,3)7-5-4-6(9)10;;/h7H,4-5H2,1-3H3;2*1H2

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Names and synonyms

3 names
  • Hydrazinium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, inner salt, hydrate (1:2)
  • Hydrazinium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, inner salt, dihydrate
  • 1,1,1-Trimethyl-2-(2-carboxyethyl)hydrazine zwitterion dihydrate

Work with 3-(2,2,2-Trimethylhydrazinium)propionate dihydrate

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

Meldonium76144-81-588 % similar Betaine monohydrate17146-86-047 % similar Betaine monohydrate590-47-647 % similar Sodium succinate hexahydrate6106-21-447 % similar (3-Carboxypropyl)trimethylammonium chloride6249-56-538 % similar Trimethylglycine107-43-738 % similar Disodium succinate150-90-337 % similar β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, calcium salt, hydrate (2:1:1)63409-48-336 % similar

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

Elsewhere

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