Basic information
- CAS
63937-51-9- Standard SMILES
C[NH+]1CCc2cc3c(cc2C1CCc1ccc(Cl)c(Cl)c1)OCO3.[Cl-]- InChIKey
HGUSSAFZFOSXOC-UHFFFAOYSA-N- Molecular formula
- C19H20Cl3NO2
- Average molar mass
- 400.7 g/mol
- Monoisotopic mass
- 399.055962
Names & identifiers
- Preferred name
- Isoquinoline, 1,2,3,4-tetrahydro-1-(3,4-dichlorophenethyl)-2-methyl-6,7-methylenedioxy-, hydrochloride
- IUPAC
- 5-[2-(3,4-dichlorophenyl)ethyl]-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
Names & synonyms
63937-51-9Isoquinoline, 1,2,3,4-tetrahydro-1-(3,4-dichlorophenethyl)-2-methyl-6,7-methylenedioxy-, hydrochlorideRefChem:349896
Database identifiers
- CAS
63937-51-9- PubChem CID
- 45485
Properties
Computed structural properties
- Topological polar surface area
- 22.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 438
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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