3-Isoquinolineethanamine, 3,4-dihydro-N,N-dimethyl-1-(2-methylphenyl)-, ethanedioate (1:2)
Basic information
- CAS
83658-42-8- Standard SMILES
Cc1ccccc1C1=NC(CCN(C)C)Cc2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O- InChIKey
GGGHOOWXVSNALJ-UHFFFAOYSA-N- Molecular formula
- C24H28N2O8
- Average molar mass
- 472.5 g/mol
- Monoisotopic mass
- 472.18456586
Names & identifiers
- Preferred name
- 3-Isoquinolineethanamine, 3,4-dihydro-N,N-dimethyl-1-(2-methylphenyl)-, ethanedioate (1:2)
- IUPAC
- N,N-dimethyl-2-[1-(2-methylphenyl)-3,4-dihydroisoquinolin-3-yl]ethanamine;oxalic acid
Names & synonyms
3,4-Dihydro-N,N-dimethyl-1-(2-methylphenyl)-3-isoquinolineethanamine ethanedioate (1:2)83658-42-83-Isoquinolineethanamine, 3,4-dihydro-N,N-dimethyl-1-(2-methylphenyl)-, ethanedioate (1:2)RefChem:280196DTXSID901003646Oxalic acid--N,N-dimethyl-2-[1-(2-methylphenyl)-3,4-dihydroisoquinolin-3-yl]ethan-1-amine (2/1)
Database identifiers
- CAS
83658-42-8- PubChem CID
- 3068645
- DTXSID
DTXSID901003646
Properties
Computed structural properties
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 459
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Compound notes
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