Basic information
- CAS
36961-43-0- Standard SMILES
CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(OC(F)(F)F)ccc21.O=S(=O)([O-])O- InChIKey
UOZGNBFVFUDILK-UHFFFAOYSA-N- Molecular formula
- C17H15F3N2O6S
- Average molar mass
- 432.4 g/mol
- Monoisotopic mass
- 432.06029186
Names & identifiers
- Preferred name
- Sulfuric acid--1-methyl-5-phenyl-7-(trifluoromethoxy)-1,3-dihydro-2H-1,4-benzodiazepin-2-one (1/1)
- IUPAC
- hydrogen sulfate;1-methyl-5-phenyl-7-(trifluoromethoxy)-3H-1,4-benzodiazepin-4-ium-2-one
Names & synonyms
36961-43-0DTXSID60958139Sulfuric acid--1-methyl-5-phenyl-7-(trifluoromethoxy)-1,3-dihydro-2H-1,4-benzodiazepin-2-one (1/1)RefChem:1099254DTXCID7013860562H-1,4-Benzodiazepin-2-one, 1,3-dihydro-1-methyl-5-phenyl-7-trifluoromethoxy-, bisulfate1,3-Dihydro-1-methyl-5-phenyl-7-trifluoromethoxy-2H-1,4-benzodiazepin-2-one bisulfate
Database identifiers
- CAS
36961-43-0- PubChem CID
- 37591
Properties
Computed structural properties
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 577
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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