Basic information
- CAS
21416-05-7- Standard SMILES
C=CC[N+]1(C)[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](OC(=O)c1ccccc1)C2.[Br-]- InChIKey
XZQZHZSXCWQKAT-HMFGLDCRSA-M- Molecular formula
- C20H26BrNO4
- Average molar mass
- 424.3 g/mol
- Monoisotopic mass
- 423.10452
Names & identifiers
- Preferred name
- Cocaine allylbromide
- IUPAC
- methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-prop-2-enyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate bromide
Names & synonyms
Cocaine allyl bromideCOCAINE ALLYLBROMIDE21416-05-71-alpha-H,5-alpha-H-Tropanium, 8-allyl-2-beta-carboxy-3-beta-hydroxy-, bromide, methyl ester, benzoate8-Azoniabicyclo(3.2.1)octane, 3-(benzyloxy)-2-(methoxycarbonyl)-8-methyl-8-(2-propenyl)-, bromide, (1R-(exo,exo))-RefChem:334296DTXSID50943978(1R,2R,3S,5S)-3-(BENZOYLOXY)-2-(METHOXYCARBONYL)-8-METHYL-8-(PROP-2-EN-1-YL)-8-AZABICYCLO[3.2.1]OCTAN-8-IUM BROMIDE3-(Benzoyloxy)-2-(methoxycarbonyl)-8-methyl-8-(prop-2-en-1-yl)-8-azabicyclo[3.2.1]octan-8-ium bromide
Database identifiers
- CAS
21416-05-7- PubChem CID
- 84089
- DTXSID
DTXSID50943978
Properties
Computed structural properties
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 528
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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