Basic information
- CAS
61015-54-1- Standard SMILES
COc1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccccc1S2.CS(=O)(=O)O.CS(=O)(=O)O- InChIKey
ZTZAERLUOJXDMD-UHFFFAOYSA-N- Molecular formula
- C23H34N2O8S3
- Average molar mass
- 562.7 g/mol
- Monoisotopic mass
- 562.14772957
Names & identifiers
- Preferred name
- 1-Piperazineethanol, 4-(10,11-dihydro-8-methoxydibenzo(b,f)thiepin-10-yl)-, methanesulfonate,hydrate (2:4:1)
- IUPAC
- methanesulfonic acid;2-[4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Names & synonyms
VUFB10,0441-Piperazineethanol, 4-(10,11-dihydro-8-methoxydibenzo(b,f)thiepin-10-yl)-, methanesulfonate,hydrate (2:4:1)61015-54-1RefChem:233702DTXSID50976509Methanesulfonic acid--2-[4-(8-methoxy-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazin-1-yl]ethan-1-ol (2/1)
Database identifiers
- CAS
61015-54-1- PubChem CID
- 3045669
- DTXSID
DTXSID50976509
Properties
Computed structural properties
- Topological polar surface area
- 187 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 536
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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