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Molecule
Imipenem
CAS: 64221-86-9 · C12H17N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64221-86-9
- Molecular Formula
- C12H17N3O4S
- Molecular Mass
- 299.35 g/mol
Identifiers
CAS Registry Number
64221-86-9
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12
InChI Key
ZSKVGTPCRGIANV-ZXFLCMHBSA-N
InChI
InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1
Names and Synonyms
- Imipenem Common Name
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3-[[2-[(iminomethyl)amino]ethyl]thio]-7-oxo-, (5R,6S)- Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-3-[[2-[(iminomethyl)amino]ethyl]thio]-7-oxo-, [5R-[5α,6α(R*)]]- Synonym
- (5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-[[2-[(iminomethyl)amino]ethyl]thio]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid Synonym
- MK 0787 Synonym
- N-Formimidoylthienamycin Synonym
- Imipemide Synonym
- Imipenem Synonym
- Tienamycin Synonym
- Imipenen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.35 g/mol | CAS Common Chemistry |
| 299.35200000000003 g/mol | RDKit | |
| 299.352 g/mol | RDKit | |
| 299.345 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(SCCNC=N)CC2N1C(=O)C2C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSKVGTPCRGIANV-ZXFLCMHBSA-N | CAS Common Chemistry |
| Name | Imipenem | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 113.72 Ų | RDKit |
| LogP | -0.17602999999999924 | RDKit |
| -0.176 | RDKit | |
| Molar Refractivity | 74.32800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 299.093977024 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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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 = 299.35 g/mol. Edit any field — others recompute live.
