Basic information
- CAS
78371-78-5- Standard SMILES
CCC(CC)Cc1ccc(C[N+]2(C)C3CCC2CC(OC(=O)C(CO)c2ccccc2)C3)cc1.[Br-]- InChIKey
HPPQBWDPNMXTHC-UHFFFAOYSA-M- Molecular formula
- C30H42BrNO3
- Average molar mass
- 544.6 g/mol
- Monoisotopic mass
- 543.23481
Names & identifiers
- Preferred name
- 1-alpha-H,5-alpha-H-Tropanium, 8-(p-(2-ethylbutyl)benzyl)-3-alpha-hydroxy-, bromide, (+-)-tropate
- IUPAC
- [8-[[4-(2-ethylbutyl)phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
Names & synonyms
8-(p-(2-Ethylbutyl)benzyl)atropinium bromide78371-78-5N-815Atropinium, 8-(p-(2-ethylbutyl)benzyl)-, bromide1-alpha-H,5-alpha-H-Tropanium, 8-(p-(2-ethylbutyl)benzyl)-3-alpha-hydroxy-, bromide, (+-)-tropateRefChem:227455DTXSID209997058-{[4-(2-Ethylbutyl)phenyl]methyl}-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide
Database identifiers
- CAS
78371-78-5- PubChem CID
- 3060880
- DTXSID
DTXSID20999705
Properties
Computed structural properties
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 619
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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