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(Q82876580)
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English
3-(Benzoyloxy)-8-[(4-tert-butylphenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide
group of stereoisomers with the chemical formula C₂₆H₃₄BrNO₂
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
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mass
471.177291428
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₆H₃₄BrNO₂
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CC(C)(C)c1ccc(C[N+]2(C)C3CCC2CC(OC(=O)c2ccccc2)C3)cc1.[Br-]
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CC(C)(C)c1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)c2ccccc2)C3)cc1.[Br-]
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C26H34NO2.BrH/c1-26(2,3)21-12-10-19(11-13-21)18-27(4)22-14-15-23(27)17-24(16-22)29-25(28)20-8-6-5-7-9-20;/h5-13,22-24H,14-18H2,1-4H3;1H/q+1;/p-1/t22-,23+,24?,27?;
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InChIKey
YTOLCGWEPQILNR-DZYRRLIPSA-M
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CAS Registry Number
102432-89-3
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PubChem CID
71301053
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
50732150
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID50907515
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DSSTOX compound identifier
DTXCID501336605
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