Basic information
- CAS
58721-95-2- Standard SMILES
CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].C[NH+]1CC[NH+](C2Cc3cc([NH3+])ccc3Sc3ccccc32)CC1- InChIKey
NSVLDXMDOQTHHB-UHFFFAOYSA-N- Molecular formula
- C22H35N3O9S4
- Average molar mass
- 613.8 g/mol
- Monoisotopic mass
- 613.1256144
Names & identifiers
- Preferred name
- Dibenzo(b,f)thiepin-2-amine, 10,11-dihydro-10-(4-methyl-1-piperazinyl)-, trimethanesulfonate
- IUPAC
- methanesulfonate;[6-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]azanium
Names & synonyms
Dibenzo(b,f)thiepin-2-amine, 10,11-dihydro-10-(4-methyl-1-piperazinyl)-, trimethanesulfonate10,11-Dihydro-10-(4-methyl-1-piperazinyl)dibenzo(b,f)thiepin-2-amine trimethanesulfonate2-Amino-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin tris(methanesulfonate)58721-95-2RefChem:337186
Database identifiers
- CAS
58721-95-2- PubChem CID
- 42824
Properties
Computed structural properties
- Topological polar surface area
- 259 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 1
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 475
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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