Basic information
- CAS
93203-06-6- Standard SMILES
COc1ccc(C2c3ccc(O)cc3C(O)C[NH+]2C)cc1.[Cl-]- InChIKey
VBXLHYCGQDAHGW-UHFFFAOYSA-N- Molecular formula
- C17H20ClNO3
- Average molar mass
- 321.8 g/mol
- Monoisotopic mass
- 321.1131712
Names & identifiers
- Preferred name
- 4,6-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(4-methoxyphenyl)-2-methyl-, hydrochloride, hydrate (2:2:1)
- IUPAC
- 1-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-4,6-diol chloride
Names & synonyms
93203-06-64,6-Isoquinolinediol, 1,2,3,4-tetrahydro-1-(4-methoxyphenyl)-2-methyl-, hydrochloride, hydrate (2:2:1)RefChem:10695261,2,3,4-Tetrahydro-1-(4-methoxyphenyl)-2-methyl-4,6-isoquinolinediol hydrochloride H2O (2:2:1)
Database identifiers
- CAS
93203-06-6- PubChem CID
- 56592
Properties
Computed structural properties
- Topological polar surface area
- 54.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 343
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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