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Carumonam Sodium
CAS: 86832-68-0 | C12H14N6Na2O10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86832-68-0
Molecular Formula:
C12H14N6Na2O10S2
Molecular Mass:
512.39 g/mol
Names and Synonyms:
Carumonam Sodium
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)
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)]]-
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
Carumonam sodium
Carumonam disodium salt
Amasulin
Mobactam
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 512.39 g/mol | CAS Common Chemistry |
| 512.3900000000001 g/mol | RDKit | |
| 512.000821208 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 |
| LogP | -2.552559999999998 | RDKit |
| Molar Refractivity | 108.49910000000004 | RDKit |
