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Molecule
Meldonium
CAS: 76144-81-5 · C6H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76144-81-5
- Molecular Formula
- C6H14N2O2
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
76144-81-5
SMILES
C[N+](C)(C)NCCC(=O)[O-]
InChI Key
PVBQYTCFVWZSJK-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3
Names and Synonyms
- Meldonium Common Name
- Hydrazinium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, inner salt Synonym
- 3-(2,2,2-Trimethylhydrazinium)propionate Synonym
- Quaterin Synonym
- Mildronate Synonym
- 1,1,1-Trimethyl-2-(2-carboxyethyl)hydrazine zwitterion Synonym
- MET 88 Synonym
- Meldonium Synonym
- Vasonat Synonym
- Hydrinol Synonym
- Idrinol Synonym
- 3-[(Trimethylazaniumyl)amino]propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C([O-])CCN[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVBQYTCFVWZSJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Meldonium | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.16 Ų | RDKit |
| 50.33 Ų | chempirical lib | |
| LogP | -1.6627999999999978 | RDKit |
| -1.6628 | RDKit | |
| Molar Refractivity | 35.659099999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 146.105527688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 146.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14N2O2.
