methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate;bromide
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methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate;bromide
structure -
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CAS No:
21416-05-7
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Formula:
C20H26BrNO4
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Chemical Name:
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate;bromide
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Synonyms:
Cocaine allyl bromide;21416-05-7;COCAINE ALLYLBROMIDE;DTXSID50943978;1-alpha-H,5-alpha-H-Tropanium, 8-allyl-2-beta-carboxy-3-beta-hydroxy-, bromide, methyl ester, benzoate;8-Azoniabicyclo(3.2.1)octane, 3-(benzyloxy)-2-(methoxycarbonyl)-8-methyl-8-(2-propenyl)-, bromide, (1R-(exo,exo))-;3-(Benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-(prop-2-en-1-yl)-8-azabicyclo[3.2.1]octan-8-ium bromide
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CAS No:
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate;bromide Basic Attributes
424.3 g/mol
423.10452 g/mol
Computed Properties
Molecular Weight:424.3
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:7
Exact Mass:423.10452
Monoisotopic Mass:423.10452
Topological Polar Surface Area:52.6
Heavy Atom Count:26
Complexity:528
Defined Atom Stereocenter Count:4
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
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