Basic information
- CAS
82387-05-1- Standard SMILES
C[NH+](C)CCCC1Sc2ccccc2Oc2ccccc21.O=C([O-])C(=O)O- InChIKey
UKHVIJHVCLILCS-UHFFFAOYSA-N- Molecular formula
- C20H23NO5S
- Average molar mass
- 389.5 g/mol
- Monoisotopic mass
- 389.12969401
Names & identifiers
- Preferred name
- 11H-Dibenz(b,f)-1,4-oxathiepin-11-propanamine, N,N-dimethyl-, ethanedioate, hydrate (2:2:1)
- IUPAC
- 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)propyl-dimethylazanium;2-hydroxy-2-oxoacetate
Names & synonyms
11H-Dibenz(b,f)-1,4-oxathiepin-11-propanamine, N,N-dimethyl-, ethanedioate, hydrate (2:2:1)82387-05-111-(3-Dimethylaminopropyl)-11H-dibenz(b,f)-1,4-oxathiepin hydrogen oxalate hemihydrateN,N-Dimethyl-11H-dibenz(b,f)-1,4-oxathiepin-11-propanamine oxalate hydrate (2:2:1)RefChem:236254
Database identifiers
- CAS
82387-05-1- PubChem CID
- 54852
Properties
Computed structural properties
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 400
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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