1-alpha-H,5-alpha-H-Tropanium, 8-(p-chlorobenzyl)-3-hydroxy-, bromide, p-aminobenzilate (ester)
Basic information
- CAS
63977-81-1- Standard SMILES
C[N+]1(Cc2ccc(Cl)cc2)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccc(N)cc1)C2.[Br-]- InChIKey
CJUTVOCZKIFELY-UHFFFAOYSA-M- Molecular formula
- C29H32BrClN2O3
- Average molar mass
- 571.9 g/mol
- Monoisotopic mass
- 570.12848
Names & identifiers
- Preferred name
- 1-alpha-H,5-alpha-H-Tropanium, 8-(p-chlorobenzyl)-3-hydroxy-, bromide, p-aminobenzilate (ester)
- IUPAC
- [8-[(4-chlorophenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate bromide
Names & synonyms
p-Chlorobenzyl-p-aminobenzoyltropinium bromideN-26663977-81-11-alpha-H,5-alpha-H-Tropanium, 8-(p-chlorobenzyl)-3-hydroxy-, bromide, p-aminobenzilate (ester)RefChem:227460DTXSID409814403-{[(4-Aminophenyl)(hydroxy)(phenyl)acetyl]oxy}-8-[(4-chlorophenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide3-{[(4-Aminophenyl)(hydroxy)phenylacetyl]oxy}-8-[(4-chlorophenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide
Database identifiers
- CAS
63977-81-1- PubChem CID
- 3048752
- DTXSID
DTXSID40981440
Properties
Computed structural properties
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 713
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Compound notes
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