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Molecule
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
Identifiers
CAS Registry Number
5575-21-3
SMILES
N=C(O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](N=C(O)Cc4cccs4)[C@H]3SC2)cc1
InChI Key
FMZXNVLFJHCSAF-DNVCBOLYSA-N
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
Names and Synonyms
- Cefalonium Synonym
- 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 Synonym
- 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 Synonym
- 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)- Synonym
- 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 Synonym
- 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 Synonym
- Cephalonium Synonym
- 7-(α-Thienylacetamido)-3-(4-carbamoylpyridinomethyl)-3-cephem-4-carboxylic acid Synonym
- Cefalonium Synonym
- 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)- Synonym
- 3-(4-Carbamoylpyridylmethyl)-8-oxo-7-[α-(thien-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Cepalonium Synonym
- Cepravin DC Synonym
- Cepravin Dry Cow Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.52 g/mol | CAS Common Chemistry |
| 458.52100000000013 g/mol | RDKit | |
| 458.521 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 |
| 148.5 Ų | chempirical lib | |
| LogP | 0.40587000000000173 | RDKit |
| 0.4059 | RDKit | |
| Molar Refractivity | 113.09430000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 458.07186167599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 458.52 g/mol. Edit any field — others recompute live.
