2-(Benzylsulfanyl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
Basic information
- CAS
77148-99-3- Standard SMILES
O=[N+]([O-])c1ccc(C[n+]2ccccc2SCc2ccccc2)cc1.[Br-]- InChIKey
YHLMROKVQNMCDS-UHFFFAOYSA-M- Molecular formula
- C19H17BrN2O2S
- Average molar mass
- 417.3 g/mol
- Monoisotopic mass
- 416.01941
Names & identifiers
- Preferred name
- 2-(Benzylsulfanyl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
- IUPAC
- 2-benzylsulfanyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
Names & synonyms
77148-99-3SCHEMBL11163108DTXSID60540750YHLMROKVQNMCDS-UHFFFAOYSA-M2-(Benzylsulfanyl)-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide1-(4-Nitrobenzyl)-2-(benzylthio)-pyridinium bromide
Database identifiers
- CAS
77148-99-3- PubChem CID
- 13435003
- DTXSID
DTXSID60540750
Properties
Computed structural properties
- Topological polar surface area
- 75 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 387
Related reactions
3 records
Compound notes
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