6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(4-chlorophenethyl)-2-methyl-, diacetate (ester), hydrogen oxalate
Basic information
- CAS
63905-69-1- Standard SMILES
CC(=O)Oc1cc2c(cc1OC(C)=O)C(CCc1ccc(Cl)cc1)[NH+](C)CC2.O=C([O-])C(=O)O- InChIKey
MNCIGKWNJKSUMU-UHFFFAOYSA-N- Molecular formula
- C24H26ClNO8
- Average molar mass
- 491.9 g/mol
- Monoisotopic mass
- 491.1346945
Names & identifiers
- Preferred name
- 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(4-chlorophenethyl)-2-methyl-, diacetate (ester), hydrogen oxalate
- IUPAC
- [7-acetyloxy-1-[2-(4-chlorophenyl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate;2-hydroxy-2-oxoacetate
Names & synonyms
63905-69-16,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(4-chlorophenethyl)-2-methyl-, diacetate (ester), hydrogen oxalateRefChem:306268
Database identifiers
- CAS
63905-69-1- PubChem CID
- 45109
Properties
Computed structural properties
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 627
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Compound notes
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