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Cefalonium
CAS: 5575-21-3 | C20H18N4O5S2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5575-21-3
Molecular Formula:
C20H18N4O5S2
Molecular Mass:
458.52 g/mol
Names and Synonyms:
Cefalonium
Pyridinium, 4-(aminocarbonyl)-1-[[(6R,7R)-2-carboxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt
Pyridinium, 4-carbamoyl-1-[[2-carboxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, hydroxide, inner salt
Pyridinium, 4-(aminocarbonyl)-1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, hydroxide, inner salt, (6R-trans)-
4-Carbamoyl-1-[[2-carboxy-8-oxo-7-[2-(2-thienyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]pyridinium hydroxide, inner salt
Pyridinium, 4-(aminocarbonyl)-1-[[(6R,7R)-2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt
Cephalonium
7-(α-Thienylacetamido)-3-(4-carbamoylpyridinomethyl)-3-cephem-4-carboxylic acid
Cefalonium
Pyridinium, 4-(aminocarbonyl)-1-[[2-carboxy-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt, (6R-trans)-
3-(4-Carbamoylpyridylmethyl)-8-oxo-7-[α-(thien-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Cepalonium
Cepravin DC
Cepravin Dry Cow
Identifiers:
SMILES:
N=C(O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](N=C(O)Cc4cccs4)[C@H]3SC2)cc1
InChI:
InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1
Key Properties
Melting Point
147-150 °C
CAS Common Chemistry
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 | 458.52 g/mol | CAS Common Chemistry |
| 458.52100000000013 g/mol | RDKit | |
| 458.07186167599997 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C1=C(CSC2N1C(=O)C2NC(=O)CC=3SC=CC3)C[N+]4=CC=C(C=C4)C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FMZXNVLFJHCSAF-DNVCBOLYSA-N | CAS Common Chemistry |
| Melting Point | 147-150 °C | CAS Common Chemistry |
| Name | Cefalonium | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.99 Ų | RDKit |
| LogP | 0.40587000000000173 | RDKit |
| Molar Refractivity | 113.09430000000002 | RDKit |
