Dibenzo(b,f)thiepin-10(11H)-one, 8-chloro-11-(3-(dimethylamino)-2-methylpropyl)-, hydrochloride, hydrate (2:2:1)
Basic information
- CAS
62674-85-5- Standard SMILES
CC(CC1C(=O)c2cc(Cl)ccc2Sc2ccccc21)C[NH+](C)C.[Cl-]- InChIKey
GDRRBGNXZZFRPK-UHFFFAOYSA-N- Molecular formula
- C20H23Cl2NOS
- Average molar mass
- 396.4 g/mol
- Monoisotopic mass
- 395.0877409
Names & identifiers
- Preferred name
- Dibenzo(b,f)thiepin-10(11H)-one, 8-chloro-11-(3-(dimethylamino)-2-methylpropyl)-, hydrochloride, hydrate (2:2:1)
- IUPAC
- [3-(3-chloro-5-oxo-6H-benzo[b][1]benzothiepin-6-yl)-2-methylpropyl]-dimethylazanium chloride
Names & synonyms
62674-85-5Dibenzo(b,f)thiepin-10(11H)-one, 8-chloro-11-(3-(dimethylamino)-2-methylpropyl)-, hydrochloride, hydrate (2:2:1)8-Chloro-11-(3-(dimethylamino)-2-methylpropyl)dibenzo(b,f)thiepin-10(11H)-one HCl H2O (2:2:1)RefChem:337162
Database identifiers
- CAS
62674-85-5- PubChem CID
- 44126
Properties
Computed structural properties
- Topological polar surface area
- 46.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 443
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Compound notes
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