Basic information
- CAS
765836-13-3- Standard SMILES
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1- InChIKey
DKSDLGLRESJFOT-UHFFFAOYSA-N- Molecular formula
- C20H24NO3+
- Average molar mass
- 326.4 g/mol
- Monoisotopic mass
- 326.17561863
Names & identifiers
- Preferred name
- Benzopyrronium
- IUPAC
- (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate
Names & synonyms
BenzopyrroniumBenzopyrronium ionBenzopyrronium cationUNII-TK9125L14KTK9125L14K1,1-Dimethyl-3-hydroxypyrrolidinium benzilate765836-13-3PYRROLIDINIUM, 3-((2-HYDROXY-2,2-DIPHENYLACETYL)OXY)-1,1-DIMETHYL-RefChem:118537SCHEMBL2111041CHEMBL2110903Q27289999
Database identifiers
- CAS
765836-13-3- PubChem CID
- 71861
- ChEMBL
CHEMBL2110903- UNII
- TK9125L14K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 1
- Complexity
- 418
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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