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Molecule
Cefmenoxime Hydrochloride
CAS: 75738-58-8 · C16H18ClN9O5S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75738-58-8
- Molecular Formula
- C16H18ClN9O5S3
- Molecular Mass
- 548.03 g/mol
Identifiers
CAS Registry Number
75738-58-8
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(=N)[nH]1.Cl
InChI Key
HZYJYGJIOCXOTH-FAIYLGIWSA-N
InChI
InChI=1S/C16H17N9O5S3.ClH/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b21-8-;/t9-,13-;/m1./s1
Names and Synonyms
- Cefmenoxime Hydrochloride Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, hydrochloride (2:1), (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, hydrochloride (2:1), [6R-[6α,7β(Z)]]- Synonym
- Cefmenoxime hemihydrochloride Synonym
- Cefmenoxime hydrochloride Synonym
- Bestcall Synonym
- Tacef Synonym
- Abbott 50192 Synonym
- Cemix Synonym
- Cefmax Synonym
- Bestron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 548.03 g/mol | CAS Common Chemistry |
| 548.0320000000002 g/mol | RDKit | |
| 548.032 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C1=C(CSC2=NN=NN2C)CSC3N1C(=O)C3NC(=O)C(=NOC)C=4N=C(SC4)N | CAS Common Chemistry |
| InChI | InChI=1S/C16H17N9O5S3.ClH/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7;/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29);1H/b21-8-;/t9-,13-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HZYJYGJIOCXOTH-FAIYLGIWSA-N | CAS Common Chemistry |
| Name | Cefmenoxime hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 195.02999999999997 Ų | RDKit |
| 195.03 Ų | RDKit | |
| 209.94 Ų | chempirical lib | |
| LogP | 0.22267000000000053 | RDKit |
| 0.2227 | RDKit | |
| Molar Refractivity | 126.44600000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 547.0281553560003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 548.03 g/mol. Edit any field — others recompute live.
