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Molecule
Imipenem Monohydrate
CAS: 74431-23-5 · C12H19N3O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74431-23-5
- Molecular Formula
- C12H19N3O5S
- Molecular Mass
- 317.37 g/mol
Identifiers
CAS Registry Number
74431-23-5
SMILES
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12.O
InChI Key
GSOSVVULSKVSLQ-JJVRHELESA-N
InChI
InChI=1S/C12H17N3O4S.H2O/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);1H2/t6-,7-,9-;/m1./s1
Names and Synonyms
- Imipenem Monohydrate 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-, hydrate (1:1), (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-, monohydrate, [5R-[5α,6α(R*)]]- Synonym
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-[(1R)-1-hydroxyethyl]-3-[[2-[(iminomethyl)amino]ethyl]thio]-7-oxo-, monohydrate, (5R,6S)- Synonym
- N-Formimidoyl thienamycin monohydrate Synonym
- Imipenem monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.37 g/mol | CAS Common Chemistry |
| 317.3670000000001 g/mol | RDKit | |
| 317.367 g/mol | RDKit | |
| 317.36 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(SCCNC=N)CC2N1C(=O)C2C(O)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C12H17N3O4S.H2O/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);1H2/t6-,7-,9-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GSOSVVULSKVSLQ-JJVRHELESA-N | CAS Common Chemistry |
| Name | Imipenem monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 145.22 Ų | RDKit |
| 136.17 Ų | chempirical lib | |
| LogP | -1.000729999999999 | RDKit |
| -1.0007 | RDKit | |
| Molar Refractivity | 77.94180000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 317.104541708 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 |
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200 ppm
180
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40
20
0 ppm
| 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 = 317.37 g/mol. Edit any field — others recompute live.
