Basic information
- CAS
321574-25-8- Standard SMILES
C[N+]1(Cc2ccccc2)OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21.[Br-]- InChIKey
DFZRLLYMXDLYDI-MMLSJBNXSA-M- Molecular formula
- C22H22BrNO2
- Average molar mass
- 412.3 g/mol
Names & identifiers
- Preferred name
- (13S,17R)-16-Benzyl-16-methyl-11,15-dioxa-16-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene;bromide
- IUPAC
- (13S,17R)-16-benzyl-16-methyl-11,15-dioxa-16-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene bromide
- English name
- 1-Benzyl-1-methyl-1,3a,4,11c-tetrahydro-3H-benzo[5,6]chromeno[4,3-c]isoxazol-1-ium bromide
- Molecular formula
- C22H22NO2.Br
- Molecular weight
- 412.32
Names & synonyms
321574-25-8(13S,17R)-16-Benzyl-16-methyl-11,15-dioxa-16-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8-pentaene;bromideAKOS0051030878G-964(13S,17R)-16-benzyl-16-methyl-11,15-dioxa-16-azatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9-pentaen-16-ium bromide1-benzyl-1-methyl-1,3a,4,11c-tetrahydro-3H-benzo[5,6]chromeno[4,3-c]isoxazol-1-ium bromide
Database identifiers
- CAS
321574-25-8
Properties
Computed structural properties
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 477
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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