Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(4-nitrophenethyl)methyl-, hydrobromide

HCID 45495

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Basic information

CAS: 63937-59-7
Standard SMILES: COc1cc2c(cc1OC)C(CCCc1ccc([N+](=O)[O-])cc1)[NH+](C)CC2.[Br-]
InChIKey: DUUXIBXHGQLNAD-UHFFFAOYSA-N
Molecular formula: C21H27BrN2O4
Average molar mass: 451.4 g/mol
Monoisotopic mass: 450.11542

Names & identifiers

Preferred name: Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(4-nitrophenethyl)methyl-, hydrobromide
IUPAC: 6,7-dimethoxy-2-methyl-1-[3-(4-nitrophenyl)propyl]-1,2,3,4-tetrahydroisoquinolin-2-ium bromide

Names & synonyms

Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(4-nitrophenethyl)methyl-, hydrobromide1-(4-Nitrophenyl)propyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline hydrobromide63937-59-7RefChem:349948

Database identifiers

CAS: 63937-59-7
PubChem CID: 45495

Properties

Computed structural properties

Topological polar surface area: 68.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 28
Formal charge: 0
Complexity: 475

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