Isoquinoline, 1,2,3,4-tetrahydro-2-allyl-6,7-dimethoxy-1-(4-nitrophenethyl)-, hydrochloride

HCID 45560

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Basic information

CAS: 63938-07-8
Standard SMILES: C=CC[NH+]1CCc2cc(OC)c(OC)cc2C1CCc1ccc([N+](=O)[O-])cc1.[Cl-]
InChIKey: NPXVUKFDUUECTA-UHFFFAOYSA-N
Molecular formula: C22H27ClN2O4
Average molar mass: 418.9 g/mol
Monoisotopic mass: 418.165935

Names & identifiers

Preferred name: Isoquinoline, 1,2,3,4-tetrahydro-2-allyl-6,7-dimethoxy-1-(4-nitrophenethyl)-, hydrochloride
IUPAC: 6,7-dimethoxy-1-[2-(4-nitrophenyl)ethyl]-2-prop-2-enyl-1,2,3,4-tetrahydroisoquinolin-2-ium chloride

Names & synonyms

63938-07-81-(4-Nitrophenethyl)-2-allyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochlorideIsoquinoline, 1,2,3,4-tetrahydro-2-allyl-6,7-dimethoxy-1-(4-nitrophenethyl)-, hydrochlorideIsoquinoline, 2-allyl-6,7-dimethoxy-1-(4-nitrophenethyl)-1,2,3,4-tetrahydro-, hydrochlorideRefChem:349933

Database identifiers

CAS: 63938-07-8
PubChem CID: 45560

Properties

Computed structural properties

Topological polar surface area: 68.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 29
Formal charge: 0
Complexity: 515

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