Benzoic acid, 3,4,5-trimethoxy-, 2-ethyldecahydro-5-isoquinolyl ester, hydrobromide
Basic information
- CAS
4512-87-2- Standard SMILES
CC[NH+]1CCC2C(CCCC2OC(=O)c2cc(OC)c(OC)c(OC)c2)C1.[Br-]- InChIKey
TWYKENCDQWRERH-UHFFFAOYSA-N- Molecular formula
- C21H32BrNO5
- Average molar mass
- 458.4 g/mol
- Monoisotopic mass
- 457.14639
Names & identifiers
- Preferred name
- Benzoic acid, 3,4,5-trimethoxy-, 2-ethyldecahydro-5-isoquinolyl ester, hydrobromide
- IUPAC
- (2-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-5-yl) 3,4,5-trimethoxybenzoate bromide
Names & synonyms
Benzoic acid, 3,4,5-trimethoxy-, 2-ethyldecahydro-5-isoquinolyl ester, hydrobromide4512-87-2RefChem:10790125-(3,4,5-Trimethoxybenzoyloxy)-2-ethyl-decahydroisoquinoline hydrobromide5-Isoquinolinol, decahydro-2-ethyl-, 3,4,5-trimethoxybenzoate, hydrobromideDecahydro-2-ethyl-5-hydroxyisoquinoline, 3,4,5-trimethoxybenzoate, hydrobromide
Database identifiers
- CAS
4512-87-2- PubChem CID
- 20608
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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