4-Methylbenzene-1-sulfonic acid--2-methoxy-11-methyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo(a)azulene (1/1)
Basic information
- CAS
53757-97-4- Standard SMILES
COc1ccc2c(c1)C[C@@H]1C3CCC(C[C@H]21)[NH+]3C.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
TWIQNPZUSNWBLN-HOTLZPRUSA-N- Molecular formula
- C23H29NO4S
- Average molar mass
- 415.5 g/mol
- Monoisotopic mass
- 415.18172958
Names & identifiers
- Preferred name
- 4-Methylbenzene-1-sulfonic acid--2-methoxy-11-methyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo(a)azulene (1/1)
- IUPAC
- (2S,10S)-6-methoxy-15-methyl-15-azoniatetracyclo[10.2.1.02,10.04,9]pentadeca-4(9),5,7-triene;4-methylbenzenesulfonate
Names & synonyms
RefChem:1071149DTXCID7013960954-Methylbenzene-1-sulfonic acid--2-methoxy-11-methyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo(a)azulene (1/1)53757-97-4DTXSID10968521Benz(a)azulen-6,9-imine, 4b,5,6,7,8,9,9a,10-octahydro-2-methoxy-11-methyl-, (4bS-(4b-alpha,6-beta,9-beta,9a-alpha))-, p-tolylsulfonate
Database identifiers
- CAS
53757-97-4- PubChem CID
- 40868
Properties
Computed structural properties
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 524
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…