C23H46N4O6S
Basic information
- CAS
1192651-80-1- Standard SMILES
CCCC[N+](CCCC)(CCCC)CCCC.N=C([O-])[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O- InChIKey
QPZBFPHXHQWBHR-SJGICDGZSA-M- Molecular formula
- C23H46N4O6S
- Average molar mass
- 506.7 g/mol
- Monoisotopic mass
- 506.31380637
Names & identifiers
- Preferred name
- C23H46N4O6S
- IUPAC
- (2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;tetrabutylazanium
- English name
- 1-Butanaminium, N,N,N-tributyl-, (1R,2S,5R)-2-(aminocarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl sulfate
- Molecular formula
- C23H46N4O6S
- Molecular weight
- 506.7
Names & synonyms
C23H46N4O6SF790121[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylammoniumtetrabutylammonium (2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfateAvirbactam sodium N-1Avibactam tetrabutylammonium sulfateTetrabutylammonium (1R,2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate(2S,5R)-2-carboxamido-6-sulfooxy-7-oxo-1,6-diazabicyclo[3.2.1]octane tetrabutylammonium saltTetra(n-butyl)ammonium (1R,2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamidateN,N,N-tributyl-1-Butanaminium (1R,2S,5R)-2-(aminocarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl sulfate1-Butanaminium, N,N,N-tributyl-, (1R,2S,5R)-2-(aminocarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl sulfateN,N,N-tributylbutan-1-aminium ({[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl]oxy}sulfonyl)oxidanide
Show more names
N,N,N-Tributyl-1-butanaminium ({[(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl]oxy}sulfonyl)oxidanide
Database identifiers
- CAS
1192651-80-1- PubChem CID
- 175687889
Properties
Computed structural properties
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 15
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 573
Physicochemical properties
- Density
- 1.12 at · 1.12 at 20℃
- form
- Solid
- InChIKey
- QPZBFPHXHQWBHR-DLDSWDOBNA-M
- SMILES
- [N+](CCCC)(CCCC)(CCCC)CCCC.C([C@@H]1CC[C@H]2N(OS([O-])(=O)=O)C(=O)[N@@]1C2)(=O)N |&1:18,21,30,r|
- LogP
- -1.8 at · -1.8 at 20℃ and pH8-8.3
- Surface tension
- 68.3 mN/m · 68.3mN/m at 1g/L and 20℃
- Signal word
- Warning
- Hazard statements
- 412 · H412-H319-H302
- Precautionary statements
- 273 · P273-P501-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Hazard statements
- H412-H319-H302
- REACH Registrations
- Active
- Precautionary statements
- P273-P501-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Uses1-Butanaminium, N,N,N-tributyl-, (1R,2S,5R)-2-(aminocarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-6-yl sulfate, also known as Tetrabutylammonium (1R,2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate, is a pharmaceutical intermediate compound that can be used to prepare Avibactam, a new β-lactamase inhibitor used in combination with ceftazidime to treat abdominal (stomach) infections.
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