Basic information
- CAS
4512-83-8- Standard SMILES
CC[NH+]1CCc2c(cccc2OC(=O)c2cc(OC)c(OC)c(OC)c2)C1.[Br-]- InChIKey
JHOQORCOPSEQQB-UHFFFAOYSA-M- Molecular formula
- C21H26BrNO5
- Average molar mass
- 452.3 g/mol
- Monoisotopic mass
- 451.09944
Names & identifiers
- Preferred name
- Benzoic acid, 3,4,5-trimethoxy-, 1,2,3,4-tetrahydro-2-ethyl-5-isoquinolyl ester, hydrobromide
- IUPAC
- (2-ethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide
- English name
- (2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl) 3,4,5-trimethoxybenzoate bromide
- Molecular formula
- C21H26BrNO5
- Molecular weight
- 0
Names & synonyms
Benzoic acid, 3,4,5-trimethoxy-, 1,2,3,4-tetrahydro-2-ethyl-5-isoquinolyl ester, hydrobromide4512-83-8RefChem:10790005-(3,4,5-Trimethoxybenzoyloxy)-2-ethyl-1,2,3,4-tetrahydro-isoquinoline hydrobromide2-Ethyl-5-hydroxy-1,2,3,4-tetrahydroisoquinoline, 3,4,5-trimethoxybenzoate, hydrobromide5-Isoquinolinol, 1,2,3,4-tetrahydro-2-ethyl-, 3,4,5-trimethoxybenzoate, hydrobromide(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl) 3,4,5-trimethoxybenzoate bromide
Database identifiers
- CAS
4512-83-8- PubChem CID
- 20604
Properties
Computed structural properties
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 473
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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