1-{[(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-5,6,7,8-tetrahydroquinolin-1-ium hydrogen sulfate

• ChemBase ID: 157549
• Molecular Formular: C23H26N6O9S3
• Molecular Mass: 626.68234
• Monoisotopic Mass: 626.09233944
• SMILES: CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(CS2)C[n+]1cccc2c1CCCC2)C(=O)O.OS(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)O.CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1cccc2c1CCCC2
• InChI: InChI=1S/C23H24N6O5S2.H2O4S/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28;1-5(2,3)4/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33);(H2,1,2,3,4)/t17-,21-;/m1./s1
• InChIKey: KYOHRXSGUROPGY-AYCGRUCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-5,6,7,8-tetrahydroquinolin-1-ium hydrogen sulfate
• IUPAC Traditional name: 1-{[(6R,7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-5,6,7,8-tetrahydroquinolin-1-ium hydrogensulfate
• Synonyms: (6R,7R)-7-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5,6,7,8-tetrahydroquinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate sulfate; Cefquinome sulfate; Cefquinome sulphate

Database IDs

• CAS Number: 118443-89-3
• Beilstein Number: 11333438
• PubChem SID: 162251686
• PubChem CID: 57345845

CALCULATED PROPERTIES

• Acid pKa: 3.1466074
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.2246041
• LogD (pH = 7.4): -3.2095468
• Log P: -3.521601
• Molar Refractivity: 135.0599 cm^3
• Polarizability: 50.811295 Å^3
• Polar Surface Area: 151.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C23H24N6O5S2 · H2SO4

DETAILS

Sigma Aldrich - 32472

Legal Information
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