Basic information
- CAS
82387-07-3- Standard SMILES
C[NH+](C)CCCC1Sc2ccccc2Oc2ccc(Cl)cc21.O=C([O-])C(=O)O- InChIKey
FMFRXLNWRGIFSX-UHFFFAOYSA-N- Molecular formula
- C20H22ClNO5S
- Average molar mass
- 423.9 g/mol
- Monoisotopic mass
- 423.0907217
Names & identifiers
- Preferred name
- 11H-Dibenz(b,f)-1,4-oxathiepin-11-propanamine, 2-chloro-N,N-dimethyl-, ethanedioate
- IUPAC
- 3-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate
Names & synonyms
2-Chloro-N,N-dimethyl-11H-dibenz(b,f)-1,4-oxathiepin-11-propanamine oxalate11H-Dibenz(b,f)-1,4-oxathiepin-11-propanamine, 2-chloro-N,N-dimethyl-, ethanedioate2-Chloro-11-(3-dimethylaminopropyl)-11H-dibenz(b,f)-1,4-oxathiepin hydrogen oxalate82387-07-3RefChem:236253
Database identifiers
- CAS
82387-07-3- PubChem CID
- 54854
Properties
Computed structural properties
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 432
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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