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Molecule
Carumonam Sodium
CAS: 86832-68-0 · C12H14N6Na2O10S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86832-68-0
- Molecular Formula
- C12H14N6Na2O10S2
- Molecular Mass
- 512.39 g/mol
Identifiers
CAS Registry Number
86832-68-0
SMILES
N=C(O)OC[C@@H]1[C@H](N=C(O)/C(=NOCC(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O.[Na].[Na]
InChI Key
PGLNDUOTZXKQHS-AHCAJXDVSA-N
InChI
InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/b17-7-;;/t5-,8+;;/m1../s1
Names and Synonyms
- Carumonam Sodium Common Name
- Acetic acid, 2-[[(Z)-[2-[[(2S,3S)-2-[[(aminocarbonyl)oxy]methyl]-4-oxo-1-sulfo-3-azetidinyl]amino]-1-(2-amino-4-thiazolyl)-2-oxoethylidene]amino]oxy]-, sodium salt (1:2) Synonym
- Acetic acid, [[[2-[[2-[[(aminocarbonyl)oxy]methyl]-4-oxo-1-sulfo-3-azetidinyl]amino]-1-(2-amino-4-thiazolyl)-2-oxoethylidene]amino]oxy]-, disodium salt, [2S-[2α,3α(Z)]]- Synonym
- Acetic acid, [[(2Z)-[2-[[(2S,3S)-2-[[(aminocarbonyl)oxy]methyl]-4-oxo-1-sulfo-3-azetidinyl]amino]-1-(2-amino-4-thiazolyl)-2-oxoethylidene]amino]oxy]-, disodium salt Synonym
- Carumonam sodium Synonym
- Carumonam disodium salt Synonym
- Amasulin Synonym
- Mobactam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 512.39 g/mol | CAS Common Chemistry |
| 512.3900000000001 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(OCC1N(C(=O)C1NC(=O)C(=NOCC(=O)O)C=2N=C(SC2)N)S(=O)(=O)O)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/b17-7-;;/t5-,8+;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PGLNDUOTZXKQHS-AHCAJXDVSA-N | CAS Common Chemistry |
| Name | Carumonam sodium | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 259.10999999999996 Ų | RDKit |
| 259.11 Ų | RDKit | |
| 263.39 Ų | chempirical lib | |
| LogP | -2.552559999999998 | RDKit |
| -2.5526 | RDKit | |
| Molar Refractivity | 108.49910000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 512.000821208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 512.39 g/mol. Edit any field — others recompute live.
