Basic information
- CAS
54971-36-7- Standard SMILES
CCC1C(=O)Nc2ccccc2C2=[N+]1CCc1cc(OC)c(OC)cc12.[Br-]- InChIKey
PJQKUXJLYYANJH-UHFFFAOYSA-N- Molecular formula
- C21H23BrN2O3
- Average molar mass
- 431.3 g/mol
- Monoisotopic mass
- 430.08921
Names & identifiers
- Preferred name
- 5H-Isoquino(2,1-d)(1,4)benzodiazepin-8-ium, 6,7,9,10-tetrahydro-12,13-dimethoxy-7-ethyl-6-oxo-, bromide
- IUPAC
- 7-ethyl-12,13-dimethoxy-5,7,9,10-tetrahydroisoquinolino[2,1-d][1,4]benzodiazepin-8-ium-6-one bromide
Names & synonyms
5H-Isoquino(2,1-d)(1,4)benzodiazepin-8-ium, 6,7,9,10-tetrahydro-12,13-dimethoxy-7-ethyl-6-oxo-, bromideRefChem:30569154971-36-7
Database identifiers
- CAS
54971-36-7- PubChem CID
- 41266
Properties
Computed structural properties
- Topological polar surface area
- 50.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 576
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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