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Molecule
Amobarbital Sodium
CAS: 64-43-7 · C11H18N2NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64-43-7
- Molecular Formula
- C11H18N2NaO3
- Molecular Mass
- 249.27 g/mol
Identifiers
CAS Registry Number
64-43-7
SMILES
CCC1(CCC(C)C)C(O)=NC(=O)N=C1O.[Na]
InChI Key
CGIPTVARALDUTG-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);
Names and Synonyms
- Amobarbital Sodium Common Name
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-methylbutyl)-, sodium salt (1:1) Synonym
- Barbituric acid, 5-ethyl-5-isopentyl-, sodium salt Synonym
- 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-methylbutyl)-, monosodium salt Synonym
- Barbituric acid, 5-ethyl-5-isopentyl-, sodium deriv. Synonym
- Alitinal Synonym
- Amobarbital sodium Synonym
- Amylobarbitone sodium Synonym
- Amytal sodium Synonym
- t-Barb Synonym
- Dorminal Synonym
- Dusotal Synonym
- Sodium 5-ethyl-5-isopentylbarbiturate Synonym
- Sodium amobarbital Synonym
- Sodium amylobarbitone Synonym
- Sodium Barbamyl Synonym
- Sodium ethylisoamylbarbiturate Synonym
- Sodium isoamylethylbarbiturate Synonym
- Barbamyl Synonym
- Sodium Amytal Synonym
- Sodium amylobarbital Synonym
- Inmetal Synonym
- Amsebarb Synonym
- Barbamil Synonym
- Isomytal sodium Synonym
- Ambarlone Synonym
- Amiotal Synonym
- S. P. Amobarb Synonym
- Hypnobal Synonym
- Sodium 5-ethyl-5-(3-methylbutyl)barbiturate Synonym
- Dormital Synonym
- Sodium amital Synonym
- Iosmytal sodium Synonym
- Talamo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.27 g/mol | CAS Common Chemistry |
| 249.266 g/mol | RDKit | |
| 250.274 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1NC(=O)C(C(=O)N1)(CC)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16); | CAS Common Chemistry |
| InChI Key | InChIKey=CGIPTVARALDUTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Amobarbital sodium | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.25 Ų | RDKit |
| LogP | 2.4848 | RDKit |
| Molar Refractivity | 68.07360000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 249.121511716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 249.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18N2NaO3.
