1-alpha-H,5-alpha-H-Tropanium, 3-alpha-hydroxy-8-(p-octylbenzyl)-, bromide, (+-)-tropate
Basic information
- CAS
4739-93-9- Standard SMILES
CCCCCCCCc1ccc(C[N+]2(C)C3CCC2CC(OC(=O)C(CO)c2ccccc2)C3)cc1.[Br-]- InChIKey
JTCAYVYSBOXIMW-UHFFFAOYSA-M- Molecular formula
- C32H46BrNO3
- Average molar mass
- 572.6 g/mol
- Monoisotopic mass
- 571.26611
Names & identifiers
- Preferred name
- 1-alpha-H,5-alpha-H-Tropanium, 3-alpha-hydroxy-8-(p-octylbenzyl)-, bromide, (+-)-tropate
- IUPAC
- [8-methyl-8-[(4-octylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
Names & synonyms
8-(p-Octylbenzyl)atropinium bromideAtropinium, 8-(p-octylbenzyl)-, bromide4739-93-9N-7241-alpha-H,5-alpha-H-Tropanium, 3-alpha-hydroxy-8-(p-octylbenzyl)-, bromide, (+-)-tropateRefChem:227441DTXSID209638203-[(3-HYDROXY-2-PHENYLPROPANOYL)OXY]-8-METHYL-8-[(4-OCTYLPHENYL)METHYL]-8-AZABICYCLO[3.2.1]OCTAN-8-IUM BROMIDE
Database identifiers
- CAS
4739-93-9- PubChem CID
- 199678
- DTXSID
DTXSID20963820
Properties
Computed structural properties
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 14
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 638
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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