1-alpha-H,5-alpha-H-Tropanium, 8-(p-chlorobenzyl)-3-hydroxy-, bromide, maleate (ester)
Basic information
- CAS
63977-82-2- Standard SMILES
C[N+]1(Cc2ccc(Cl)cc2)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Br-]- InChIKey
XWKGHFQYDTZPCD-UHFFFAOYSA-M- Molecular formula
- C23H27BrClNO3
- Average molar mass
- 480.8 g/mol
- Monoisotopic mass
- 479.08628
Names & identifiers
- Preferred name
- 1-alpha-H,5-alpha-H-Tropanium, 8-(p-chlorobenzyl)-3-hydroxy-, bromide, maleate (ester)
- IUPAC
- [8-[(4-chlorophenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate bromide
Names & synonyms
8-(p-Ethylbenzyl)tropinium bromide mandelateN-25263977-82-2Tropinium, 8-(p-ethylbenzyl)-, bromide, mandelate1-alpha-H,5-alpha-H-Tropanium, 8-(p-chlorobenzyl)-3-hydroxy-, bromide, maleate (ester)RefChem:227459DTXSID009814418-[(4-Chlorophenyl)methyl]-3-{[hydroxy(phenyl)acetyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide
Database identifiers
- CAS
63977-82-2- PubChem CID
- 3048754
- DTXSID
DTXSID00981441
Properties
Computed structural properties
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 528
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Compound notes
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