Basic information
- CAS
56096-72-1- Standard SMILES
CN1CC[NH+](C2Cc3ccc(O)cc3Sc3ccc(Cl)cc32)CC1.CS(=O)(=O)[O-]- InChIKey
MEYHTEGMEXVCSQ-UHFFFAOYSA-N- Molecular formula
- C20H25ClN2O4S2
- Average molar mass
- 457 g/mol
- Monoisotopic mass
- 456.0944273
Names & identifiers
- Preferred name
- Dibenzo(b,f)thiepin-3-ol, 10,11-dihydro-8-chloro-10-(4-methyl-1-piperazinyl)-, monomethanesulfonate, hydrate
- IUPAC
- 3-chloro-5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;methanesulfonate
Names & synonyms
3-Hydroxyoctoclothepin methanesulfonate hydrateDibenzo(b,f)thiepin-3-ol, 10,11-dihydro-8-chloro-10-(4-methyl-1-piperazinyl)-, monomethanesulfonate, hydrate56096-72-1RefChem:337194
Database identifiers
- CAS
56096-72-1- PubChem CID
- 41740
Properties
Computed structural properties
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 511
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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