Basic information
- CAS
62238-67-9- Standard SMILES
COc1ccc(C2=Nc3ccc(Cl)cc3C3=[N+](CCc4cc(OC)c(OC)cc43)C2)cc1.[Br-]- InChIKey
OCBNDEGDCZCGSU-UHFFFAOYSA-M- Molecular formula
- C26H24BrClN2O3
- Average molar mass
- 527.8 g/mol
- Monoisotopic mass
- 526.06588
Names & identifiers
- Preferred name
- 7H-Isoquino(2,1-d)(1,4)benzodiazepin-8-ium, 9,10-dihydro-2-chloro-12,13-dimethoxy-6-(p-methoxyphenyl)-, bromide
- IUPAC
- 2-chloro-12,13-dimethoxy-6-(4-methoxyphenyl)-9,10-dihydro-7H-isoquinolino[2,1-d][1,4]benzodiazepin-8-ium bromide
Names & synonyms
62238-67-97H-Isoquino(2,1-d)(1,4)benzodiazepin-8-ium, 9,10-dihydro-2-chloro-12,13-dimethoxy-6-(p-methoxyphenyl)-, bromideRefChem:311413DTXSID70977811(Z)-[(4Z)-4-(2-Chloro-12,13-dimethoxy-9,10-dihydroisoquinolino[2,1-d][1,4]benzodiazepin-6(7H)-ylidene)cyclohexa-2,5-dien-1-ylidene](methyl)oxidanium bromide[4-(2-Chloro-12,13-dimethoxy-9,10-dihydroisoquinolino[2,1-d][1,4]benzodiazepin-6(7H)-ylidene)cyclohexa-2,5-dien-1-ylidene](methyl)oxidanium bromide
Database identifiers
- CAS
62238-67-9- PubChem CID
- 43965
- DTXSID
DTXSID70977811
Properties
Computed structural properties
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 733
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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