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Molecule
Carbenicillin Disodium
CAS: 4800-94-6 · C17H18N2Na2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4800-94-6
- Molecular Formula
- C17H18N2Na2O6S
- Molecular Mass
- 424.39 g/mol
Identifiers
CAS Registry Number
4800-94-6
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na].[Na]
InChI Key
MYWJHWLQHFVZCY-YCAHSCEMSA-N
InChI
InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/t9?,10-,11+,14-;;/m1../s1
Names and Synonyms
- Carbenicillin Disodium Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-, sodium salt (1:2), (2S,5R,6R)- Synonym
- Malonamic acid, N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-2-phenyl-, disodium salt Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxyphenylacetyl)amino]-3,3-dimethyl-7-oxo-, disodium salt, [2S-(2α,5α,6β)]- Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxyphenylacetyl)amino]-3,3-dimethyl-7-oxo-, disodium salt, (2S,5R,6R)- Synonym
- BRL 2064 Synonym
- Pyopen Synonym
- Disodium carbenicillin Synonym
- α-Carboxybenzylpenicillin sodium salt Synonym
- Carbenicillin sodium Synonym
- Pyopene Synonym
- Carbenicillin disodium salt Synonym
- Carbenicillin disodium Synonym
- α-Carboxybenzylpenicillin disodium salt Synonym
- Sodium carbenicillin Synonym
- Disodium (α-carboxybenzyl)penicillin Synonym
- Fugacillin Synonym
- Anabactyl Synonym
- Carbenicilline disodium Synonym
- Geopen Synonym
- Carbecin Synonym
- CP 15639-2 Synonym
- Gripenin Synonym
- Microcillin Synonym
- Piopen Synonym
- Carboxybenzylpenicillin sodium Synonym
- Carbapen Synonym
- Hyoper Synonym
- Geocillin Synonym
- NSC 111071 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.39 g/mol | CAS Common Chemistry |
| 424.38600000000014 g/mol | RDKit | |
| 424.386 g/mol | RDKit | |
| 426.395 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/t9?,10-,11+,14-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYWJHWLQHFVZCY-YCAHSCEMSA-N | CAS Common Chemistry |
| Name | Carbenicillin disodium | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 127.50000000000001 Ų | RDKit |
| 127.5 Ų | RDKit | |
| LogP | 0.5652000000000003 | RDKit |
| 0.5652 | RDKit | |
| Molar Refractivity | 105.90640000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 424.06809585599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 424.39 g/mol. Edit any field — others recompute live.
