Basic information
- CAS
39841-98-0- Standard SMILES
CN(C)S(=O)(=O)c1ccc2c(c1)C(N1CC[NH+](C)CC1)Cc1ccccc1S2.CS(=O)(=O)[O-]- InChIKey
SNMDCRUEMUUGKH-UHFFFAOYSA-N- Molecular formula
- C22H31N3O5S3
- Average molar mass
- 513.7 g/mol
- Monoisotopic mass
- 513.14258462
Names & identifiers
- Preferred name
- Dibenzo(b,f)thiepin-8-sulfonamide, 10,11-dihydro-N,N-dimethyl-10-(4-methyl-1-piperazinyl)-, methanesulfonate, hydrate (1:1:1)
- IUPAC
- N,N-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-sulfonamide;methanesulfonate
Names & synonyms
39841-98-0Dibenzo(b,f)thiepin-8-sulfonamide, 10,11-dihydro-N,N-dimethyl-10-(4-methyl-1-piperazinyl)-, methanesulfonate, hydrate (1:1:1)RefChem:337195
Database identifiers
- CAS
39841-98-0- PubChem CID
- 38355
Properties
Computed structural properties
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 707
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…