Basic information
- CAS
39841-87-7- Standard SMILES
CCOc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.CS(=O)(=O)O.CS(=O)(=O)O- InChIKey
JOZHLWWBDMJDSB-UHFFFAOYSA-N- Molecular formula
- C23H34N2O7S3
- Average molar mass
- 546.7 g/mol
- Monoisotopic mass
- 546.15281495
Names & identifiers
- Preferred name
- Piperazine, 1-(10,11-dihydro-8-ethoxydibenzo(b,f)thiepin-10-yl)-4-methyl-, dimethanesulfonate
- IUPAC
- 1-(3-ethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
Names & synonyms
8-Ethoxy-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin dimethanesulfonate39841-87-71-(10,11-Dihydro-8-ethoxydibenzo(b,f)thiepin-10-yl)-4-methylpiperazine dimethanesulfonatePiperazine, 1-(10,11-dihydro-8-ethoxydibenzo(b,f)thiepin-10-yl)-4-methyl-, dimethanesulfonateRefChem:371915DTXSID30960406Methanesulfonic acid--1-(8-ethoxy-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine (2/1)
Database identifiers
- CAS
39841-87-7- PubChem CID
- 217890
- DTXSID
DTXSID30960406
Properties
Computed structural properties
- Topological polar surface area
- 167 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 3
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 519
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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