Basic information
- CAS
61015-80-3- Standard SMILES
Cl.Cl.[O-][N+]1(CCO)CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1- InChIKey
OHFOHBWBQPQODV-UHFFFAOYSA-N- Molecular formula
- C20H25Cl3N2O2S
- Average molar mass
- 463.8 g/mol
- Monoisotopic mass
- 462.070232
Names & identifiers
- Preferred name
- 1-Piperazineethanol, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, 1-oxide, hydrochloride, hydrate (2:4:1)
- IUPAC
- 2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride
Names & synonyms
VUFB10,0461-Piperazineethanol, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, 1-oxide, hydrochloride, hydrate (2:4:1)61015-80-3RefChem:233852DTXSID409765132-[4-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-1-oxo-1lambda~5~-piperazin-1-yl]ethan-1-ol--hydrogen chloride (1/2)
Database identifiers
- CAS
61015-80-3- PubChem CID
- 3045685
- DTXSID
DTXSID40976513
Properties
Computed structural properties
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 475
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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