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Molecule
Cefepime Dihydrochloride Monohydrate
CAS: 123171-59-5 · C19H28Cl2N6O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123171-59-5
- Molecular Formula
- C19H28Cl2N6O6S2
- Molecular Mass
- 571.51 g/mol
Identifiers
CAS Registry Number
123171-59-5
SMILES
CO/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1.Cl.Cl.O
InChI Key
LRAJHPGSGBRUJN-OMIVUECESA-N
InChI
InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1
Names and Synonyms
- Cefepime Dihydrochloride Monohydrate Common Name
- Pyrrolidinium, 1-[[(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-, chloride, hydrochloride, hydrate (1:1:1:1) Synonym
- Pyrrolidinium, 1-[[7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-, chloride, monohydrochloride, monohydrate, [6R-[6α,7β(Z)]]- Synonym
- Pyrrolidinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methyl-, chloride, monohydrochloride, monohydrate Synonym
- Cefepime dihydrochloride monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 571.51 g/mol | CAS Common Chemistry |
| 571.5090000000002 g/mol | RDKit | |
| 571.509 g/mol | RDKit | |
| Canonical SMILES | [Cl-].Cl.O=C(O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N)C[N+]4(C)CCCC4.O | CAS Common Chemistry |
| InChI | InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/b23-12-;;;/t13-,17-;;;/m1.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LRAJHPGSGBRUJN-OMIVUECESA-N | CAS Common Chemistry |
| Name | Cefepime dihydrochloride monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 185.76 Ų | RDKit |
| 171.09 Ų | chempirical lib | |
| LogP | -0.5903299999999988 | RDKit |
| -0.5903 | RDKit | |
| Molar Refractivity | 135.1764000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5263 | RDKit |
| Exact Mass | 570.0888799760002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 571.51 g/mol. Edit any field — others recompute live.
