1-alpha-H,5-alpha-H-Tropanium, 8-(p-butylbenzyl)-3-alpha-hydroxy-, bromide, (+-)-tropate
Basic information
- CAS
101636-41-3- Standard SMILES
CCCCc1ccc(C[N+]2(C)C3CCC2CC(OC(=O)C(CO)c2ccccc2)C3)cc1.[Br-]- InChIKey
QUELHIJHNMCCDX-UHFFFAOYSA-M- Molecular formula
- C28H38BrNO3
- Average molar mass
- 516.5 g/mol
- Monoisotopic mass
- 515.20351
Names & identifiers
- Preferred name
- 1-alpha-H,5-alpha-H-Tropanium, 8-(p-butylbenzyl)-3-alpha-hydroxy-, bromide, (+-)-tropate
- IUPAC
- [8-[(4-butylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
Names & synonyms
8-(p-Butylbenzyl)atropinium bromideAtropinium, 8-(p-butylbenzyl)-, bromide101636-41-3N-6821-alpha-H,5-alpha-H-Tropanium, 8-(p-butylbenzyl)-3-alpha-hydroxy-, bromide, (+-)-tropateRefChem:227458DTXSID009064128-[(4-Butylphenyl)methyl]-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide
Database identifiers
- CAS
101636-41-3- PubChem CID
- 3063809
- DTXSID
DTXSID00906412
Properties
Computed structural properties
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 579
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…