Basic information
- CAS
63937-82-6- Standard SMILES
COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)[NH+](CCc1ccccc1)CC2.O=C([O-])C(=O)O- InChIKey
CXMMLPJDUMSKBJ-UHFFFAOYSA-N- Molecular formula
- C29H32ClNO6
- Average molar mass
- 526 g/mol
- Monoisotopic mass
- 525.1918154
Names & identifiers
- Preferred name
- Isoquinoline, 1,2,3,4-tetrahydro-1-(4-chlorophenethyl)-6,7-dimethoxy-2-phenethyl-, hydrogen oxalate
- IUPAC
- 1-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-2-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinolin-2-ium;2-hydroxy-2-oxoacetate
Names & synonyms
63937-82-61-(4-Chlorophenethyl)-6,7-dimethoxy-2-phenethyl-1,2,3,4-tetrahydroisoquinoline oxalateIsoquinoline, 1,2,3,4-tetrahydro-1-(4-chlorophenethyl)-6,7-dimethoxy-2-phenethyl-, hydrogen oxalateRefChem:349909
Database identifiers
- CAS
63937-82-6- PubChem CID
- 45522
Properties
Computed structural properties
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 595
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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