N-Dimethylallylnorcocaine HCl
Basic information
- CAS
69700-35-2- Standard SMILES
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2CC=C(C)C.Cl- InChIKey
YFYWJBXYUCKMAZ-BALSRIHOSA-N- Molecular formula
- C21H28ClNO4
- Average molar mass
- 393.9 g/mol
- Monoisotopic mass
- 393.1706861
Names & identifiers
- Preferred name
- N-Dimethylallylnorcocaine HCl
- IUPAC
- methyl (1R,2R,3S,5R)-3-benzoyloxy-8-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
Names & synonyms
69700-35-2N-Dimethylallylnorcocaine HClN-Dimethylallylnorcocaine hydrochlorideDTXSID209898638-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(benzoyloxy)-8-(3-methyl-2-butenyl)-, methyl ester, hydrochloride, (1R-(1alpha,2alpha,3alpha,5alpha))-Methyl (1R,2R,3S,5R)-3-(benzoyloxy)-8-(3-methylbut-2-en-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate--hydrogen chloride (1/1)Methyl 3-(benzoyloxy)-8-(3-methylbut-2-en-1-yl)-8-azabicyclo[3.2.1]octane-2-carboxylate--hydrogen chloride (1/1)
Database identifiers
- CAS
69700-35-2- PubChem CID
- 155221
- DTXSID
DTXSID20989863
Properties
Computed structural properties
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 548
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Compound notes
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