3(2H)-Isoquinolinone, 1-((3,4-diethoxyphenyl)methyl)-6,7-diethoxy-2-methyl-, hydrochloride
Basic information
- CAS
37528-72-6- Standard SMILES
CCOc1ccc(CC2=c3cc(OCC)c(OCC)cc3=CC(=O)[NH+]2C)cc1OCC.[Cl-]- InChIKey
LNODWMPGDTYCQO-UHFFFAOYSA-N- Molecular formula
- C25H32ClNO5
- Average molar mass
- 462 g/mol
- Monoisotopic mass
- 461.1969008
Names & identifiers
- Preferred name
- 3(2H)-Isoquinolinone, 1-((3,4-diethoxyphenyl)methyl)-6,7-diethoxy-2-methyl-, hydrochloride
- IUPAC
- 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2-methyl-2H-isoquinolin-2-ium-3-one chloride
Names & synonyms
3(2H)-Isoquinolinone, 1-((3,4-diethoxyphenyl)methyl)-6,7-diethoxy-2-methyl-, hydrochloride37528-72-6RefChem:10654446,7-Diethoxy-1-(3,4-diethoxybenzyl)-2-methyl-3(2H)-isoquinolone hydrochloride
Database identifiers
- CAS
37528-72-6- PubChem CID
- 37771
Properties
Computed structural properties
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 779
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Compound notes
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