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Imipenem Monohydrate
CAS: 74431-23-5 | C12H19N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74431-23-5
Molecular Formula:
C12H19N3O5S
Molecular Mass:
317.37 g/mol
Names and Synonyms:
Imipenem Monohydrate
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)-
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*)]]-
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)-
N-Formimidoyl thienamycin monohydrate
Imipenem monohydrate
Identifiers:
SMILES:
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12.O
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
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 | 317.37 g/mol | CAS Common Chemistry |
| 317.3670000000001 g/mol | RDKit | |
| 317.104541708 g/mol | RDKit | |
| 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 |
| LogP | -1.000729999999999 | RDKit |
| Molar Refractivity | 77.94180000000001 | RDKit |
