Basic information
- CAS
36547-32-7- Standard SMILES
COc1ccc2c(c1)CSc1ccccc1C2(O)c1ccc(OCC[NH+]2CCCC2)cc1.[Cl-]- InChIKey
YJBVPMJATOZROK-UHFFFAOYSA-N- Molecular formula
- C27H30ClNO3S
- Average molar mass
- 484 g/mol
- Monoisotopic mass
- 483.1634927
Names & identifiers
- Preferred name
- Dibenzo(b,e)thiepin-11-ol, 6,11-dihydro-8-methoxy-11-(p-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, hydrochloride
- IUPAC
- 8-methoxy-11-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]-6H-benzo[c][1]benzothiepin-11-ol chloride
Names & synonyms
36547-32-7Dibenzo(b,e)thiepin-11-ol, 6,11-dihydro-8-methoxy-11-(p-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, hydrochloride
Database identifiers
- CAS
36547-32-7- PubChem CID
- 37478
Properties
Computed structural properties
- Topological polar surface area
- 68.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 591
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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