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Molecule
3-(2,2,2-Trimethylhydrazinium)Propionate Dihydrate
CAS: 86426-17-7 · C6H18N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86426-17-7
- Molecular Formula
- C6H18N2O4
- Molecular Mass
- 182.22 g/mol
Identifiers
CAS Registry Number
86426-17-7
SMILES
C[N+](C)(C)NCCC(=O)[O-].O.O
InChI Key
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
Names and Synonyms
- 3-(2,2,2-Trimethylhydrazinium)Propionate Dihydrate Systematic Name
- Hydrazinium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, inner salt, hydrate (1:2) Synonym
- Hydrazinium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, inner salt, dihydrate Synonym
- 3-(2,2,2-Trimethylhydrazinium)propionate dihydrate Synonym
- 1,1,1-Trimethyl-2-(2-carboxyethyl)hydrazine zwitterion dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.22 g/mol | CAS Common Chemistry |
| 182.21999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])CCN[N+](C)(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2O2.2H2O/c1-8(2,3)7-5-4-6(9)10;;/h7H,4-5H2,1-3H3;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JFWLFLLRLZSBRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(2,2,2-Trimethylhydrazinium)propionate dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.16 Ų | RDKit |
| LogP | -3.312199999999997 | RDKit |
| -3.3122 | RDKit | |
| Molar Refractivity | 42.886700000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 182.126657056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 182.22 g/mol. Edit any field — others recompute live.
