Dibenzo(b,e)thiepin-11-carbonitrile, 6,11-dihydro-11-(2-(dimethylamino)ethyl)-, ethanedioate,hydrate (2:2:1)
Basic information
- CAS
87997-49-7- Standard SMILES
C[NH+](C)CCC1(C#N)c2ccccc2CSc2ccccc21.O=C([O-])C(=O)O- InChIKey
JBJGHWZXZBQYOA-UHFFFAOYSA-N- Molecular formula
- C21H22N2O4S
- Average molar mass
- 398.5 g/mol
- Monoisotopic mass
- 398.13002836
Names & identifiers
- Preferred name
- Dibenzo(b,e)thiepin-11-carbonitrile, 6,11-dihydro-11-(2-(dimethylamino)ethyl)-, ethanedioate,hydrate (2:2:1)
- IUPAC
- 2-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
Names & synonyms
87997-49-711-(2-Dimethylaminoethyl)-6,11-dihydrodibenzo(b,e)thiepin-11-carbonitrile oxalate hemihydrateDibenzo(b,e)thiepin-11-carbonitrile, 6,11-dihydro-11-(2-(dimethylamino)ethyl)-, ethanedioate,hydrate (2:2:1)RefChem:337099
Database identifiers
- CAS
87997-49-7- PubChem CID
- 55774
Properties
Computed structural properties
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 504
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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