4-Methylbenzene-1-sulfonic acid--11-benzyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo(a)azulene (1/1)
Basic information
- CAS
53758-10-4- Standard SMILES
Cc1ccc(S(=O)(=O)[O-])cc1.c1ccc(C[NH+]2C3CCC2[C@H]2Cc4ccccc4[C@H]2C3)cc1- InChIKey
HJFVHGATLHKQHB-RTOWUWACSA-N- Molecular formula
- C28H31NO3S
- Average molar mass
- 461.6 g/mol
- Monoisotopic mass
- 461.20246502
Names & identifiers
- Preferred name
- 4-Methylbenzene-1-sulfonic acid--11-benzyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo(a)azulene (1/1)
- IUPAC
- (2S,10S)-15-benzyl-15-azoniatetracyclo[10.2.1.02,10.04,9]pentadeca-4,6,8-triene;4-methylbenzenesulfonate
Names & synonyms
53758-10-4RefChem:1071146DTXCID4013961034-Methylbenzene-1-sulfonic acid--11-benzyl-4b,5,6,7,8,9,9a,10-octahydro-6,9-epiminobenzo(a)azulene (1/1)DTXSID90968529Benz(a)azulen-6,9-imine, 4b,5,6,7,8,9,9a,10-octahydro-11-benzyl-, (4-beta-S-(4b-alpha,6-beta,9-beta,9a-alpha))-, p-tolylsulfonate
Database identifiers
- CAS
53758-10-4- PubChem CID
- 40884
Properties
Computed structural properties
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 592
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…