1-alpha-H,5-alpha-H-Tropanium, 3-hydroxy-8-pentyl-, bromide, 4-hydroxy-2-phenylbutanoate
Basic information
- CAS
74051-36-8- Standard SMILES
CCCCC[N+]1(C)C2CCC1CC(OC(=O)C(CCO)c1ccccc1)C2.[Br-]- InChIKey
UAQYRSGJPUOPST-UHFFFAOYSA-M- Molecular formula
- C23H36BrNO3
- Average molar mass
- 454.4 g/mol
- Monoisotopic mass
- 453.18786
Names & identifiers
- Preferred name
- 1-alpha-H,5-alpha-H-Tropanium, 3-hydroxy-8-pentyl-, bromide, 4-hydroxy-2-phenylbutanoate
- IUPAC
- (8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide
Names & synonyms
3-Hydroxy-8-pentyl-1-alpha-H,5-alpha-H-tropanium 4-hydroxy-2-phenylbutanoate74051-36-81-alpha-H,5-alpha-H-Tropanium, 3-hydroxy-8-pentyl-, bromide, 4-hydroxy-2-phenylbutanoateRefChem:227447DTXSID909954963-[(4-Hydroxy-2-phenylbutanoyl)oxy]-8-methyl-8-pentyl-8-azabicyclo[3.2.1]octan-8-ium bromide
Database identifiers
- CAS
74051-36-8- PubChem CID
- 3057553
- DTXSID
DTXSID90995496
Properties
Computed structural properties
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 460
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Compound notes
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