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(Q82876590)
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English
3-[(3-Hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-8-ium bromide
group of stereoisomers with the chemical formula C₂₅H₃₂BrNO₃
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Statements
instance of
group of stereoisomers
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subclass of
chemical compound
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mass
473.156555984
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₅H₃₂BrNO₃
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
Cc1ccc(C[N+]2(C)C3CCC2CC(OC(=O)C(CO)c2ccccc2)C3)cc1.[Br-]
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
Cc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)C(CO)c2ccccc2)C3)cc1.[Br-]
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C25H32NO3.BrH/c1-18-8-10-19(11-9-18)16-26(2)21-12-13-22(26)15-23(14-21)29-25(28)24(17-27)20-6-4-3-5-7-20;/h3-11,21-24,27H,12-17H2,1-2H3;1H/q+1;/p-1/t21-,22+,23?,24?,26?;
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InChIKey
SMCSTECNAZCDIV-JWBRBFJISA-M
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CAS Registry Number
102432-97-3
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PubChem CID
71301073
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
51028691
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID60907521
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DSSTOX compound identifier
DTXCID301336611
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