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Pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-Amino-4-Thiazolyl)[(1-Carboxy-1-Methylethoxy)Imino]Acetyl]Amino]-2-Carboxy-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-En-3-Yl]Methyl]-, Chloride, Hydrochloride (1:1:1)
CAS: 73547-70-3 | C22H24Cl2N6O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73547-70-3
Molecular Formula:
C22H24Cl2N6O7S2
Molecular Mass:
619.51 g/mol
Names and Synonyms:
Pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-Amino-4-Thiazolyl)[(1-Carboxy-1-Methylethoxy)Imino]Acetyl]Amino]-2-Carboxy-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-En-3-Yl]Methyl]-, Chloride, Hydrochloride (1:1:1)
Pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, chloride, hydrochloride (1:1:1)
Pyridinium, 1-[[7-[[(2-amino-4-thiazolyl)[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, chloride, monohydrochloride, [6R-[6α,7β(Z)]]-
Pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, chloride, monohydrochloride
Ceftazidime dihydrochloride
Identifiers:
SMILES:
CC(C)(O/N=C(C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-].Cl.Cl
InChI:
InChI=1S/C22H22N6O7S2.2ClH/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);2*1H/b26-13-;;/t14-,18-;;/m1../s1
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 | 619.51 g/mol | CAS Common Chemistry |
| 619.5090000000002 g/mol | RDKit | |
| 618.0524944680001 g/mol | RDKit | |
| Canonical SMILES | [Cl-].Cl.O=C(O)C1=C(CSC2N1C(=O)C2NC(=O)C(=NOC(C(=O)O)(C)C)C=3N=C(SC3)N)C[N+]=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22N6O7S2.2ClH/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27;;/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34);2*1H/b26-13-;;/t14-,18-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JLZLIGALAZXURA-ZYMGEXDGSA-N | CAS Common Chemistry |
| Name | Pyridinium, 1-[[(6R,7R)-7-[[(2Z)-(2-amino-4-thiazolyl)[(1-carboxy-1-methylethoxy)imino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, chloride, hydrochloride (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 195.44 Ų | RDKit |
| LogP | 0.2150700000000011 | RDKit |
| Molar Refractivity | 143.97099999999992 | RDKit |
