Cocaine-dipicrylaminate
Basic information
- CAS
119519-02-7- Standard SMILES
COC(=O)[C@H]1[C@@H](CC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C.O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1- InChIKey
WQGLUQDSKZDCHQ-PSDBAABZSA-N- Molecular formula
- C30H28N8O15
- Average molar mass
- 740.6 g/mol
- Monoisotopic mass
- 740.16741222
Names & identifiers
- Preferred name
- Cocaine-dipicrylaminate
- IUPAC
- methyl (1R,2S,3R,5S)-8-methyl-3-phenacyl-8-azabicyclo[3.2.1]octane-2-carboxylate;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
- English name
- cocaine-dipicrylaminate
- Molecular formula
- C30H28N8O15
- Molecular weight
- 740.58792
Names & synonyms
119519-02-7Cocaine-dipicrylaminateCocaine - dipicrylaminateDTXSID80922998Cocaine, dipicrylaminate drug combinationMethyl (1R,2S,3R,5S)-8-methyl-3-(2-oxo-2-phenylethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate--2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline (1/1)Methyl 8-methyl-3-(2-oxo-2-phenylethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate--2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline (1/1)
Database identifiers
- CAS
119519-02-7- PubChem CID
- 84082
- DTXSID
DTXSID80922998
Properties
Computed structural properties
- Topological polar surface area
- 334 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 7
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,090
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Compound notes
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