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Pyridinium, 4-[2-[[(6R,7R)-7-Amino-2-Carboxy-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-En-3-Yl]Thio]-4-Thiazolyl]-1-Methyl-, Chloride, Hydrochloride (1:1:1)
CAS: 400827-64-7 | C16H16Cl2N4O3S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
400827-64-7
Molecular Formula:
C16H16Cl2N4O3S3
Molecular Mass:
479.44 g/mol
Names and Synonyms:
Pyridinium, 4-[2-[[(6R,7R)-7-Amino-2-Carboxy-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-En-3-Yl]Thio]-4-Thiazolyl]-1-Methyl-, Chloride, Hydrochloride (1:1:1)
Pyridinium, 4-[2-[[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, chloride, hydrochloride (1:1:1)
Pyridinium, 4-[2-[[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, chloride, monohydrochloride
Identifiers:
SMILES:
C[n+]1ccc(-c2csc(SC3=C(C(=O)[O-])N4C(=O)[C@@H](N)[C@H]4SC3)n2)cc1.Cl.Cl
InChI:
InChI=1S/C16H14N4O3S3.2ClH/c1-19-4-2-8(3-5-19)9-6-25-16(18-9)26-10-7-24-14-11(17)13(21)20(14)12(10)15(22)23;;/h2-6,11,14H,7,17H2,1H3;2*1H/t11-,14-;;/m1../s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 479.44 g/mol | CAS Common Chemistry |
| 479.4360000000001 g/mol | RDKit | |
| 477.976158732 g/mol | RDKit | |
| Canonical SMILES | [Cl-].Cl.O=C(O)C1=C(SC2=NC(=CS2)C=3C=C[N+](=CC3)C)CSC4N1C(=O)C4N | CAS Common Chemistry |
| InChI | InChI=1S/C16H14N4O3S3.2ClH/c1-19-4-2-8(3-5-19)9-6-25-16(18-9)26-10-7-24-14-11(17)13(21)20(14)12(10)15(22)23;;/h2-6,11,14H,7,17H2,1H3;2*1H/t11-,14-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SCEMEDZWEIWQPU-WGSPLUPMSA-N | CAS Common Chemistry |
| Name | Pyridinium, 4-[2-[[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, chloride, hydrochloride (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 103.22999999999999 Ų | RDKit |
| LogP | 0.7742 | RDKit |
| Molar Refractivity | 112.17939999999999 | RDKit |
