Basic information
- CAS
55301-84-3- Standard SMILES
CN1CCN(C2Cc3ccccc3Sc3ccc(C(N)=O)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O- InChIKey
ZESHHGKIBXVEJL-UHFFFAOYSA-N- Molecular formula
- C22H31N3O7S3
- Average molar mass
- 545.7 g/mol
- Monoisotopic mass
- 545.13241386
Names & identifiers
- Preferred name
- Dibenzo(b,f)thiepin-2-carboxamide, 10,11-dihydro-11-(4-methyl-1-piperazinyl)-, methanesulfonate, hydrate (1:2:2)
- IUPAC
- methanesulfonic acid;5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide
Names & synonyms
55301-84-3Dibenzo(b,f)thiepin-2-carboxamide, 10,11-dihydro-11-(4-methyl-1-piperazinyl)-, methanesulfonate, hydrate (1:2:2)RefChem:337187DTXSID3097062611-(4-Methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepine-2-carboximidic acid--methanesulfonic acid (1/2)
Database identifiers
- CAS
55301-84-3- PubChem CID
- 41395
- DTXSID
DTXSID30970626
Properties
Computed structural properties
- Topological polar surface area
- 200 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 2
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 572
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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