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Molecule

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

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Basic Information

CAS Registry Number
73547-70-3
Molecular Formula
C22H24Cl2N6O7S2
Molecular Mass
619.51 g/mol

Identifiers

CAS Registry Number

73547-70-3

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 Key

JLZLIGALAZXURA-ZYMGEXDGSA-N

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

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) Synonym
  • 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) Synonym
  • 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)]]- Synonym
  • 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 Synonym
  • Ceftazidime dihydrochloride Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 619.51 g/mol CAS Common Chemistry
619.5090000000002 g/mol RDKit
619.509 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
199.16 Ų chempirical lib
LogP 0.2150700000000011 RDKit
0.2151 RDKit
Molar Refractivity 143.97099999999992 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.3182 RDKit
Exact Mass 618.0524944680001 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration 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 = 619.51 g/mol. Edit any field — others recompute live.

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