Account 1-(4-((4-((4R,5R)-3,3-Dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydrobenzo[b]thiepin-5-yl)phenoxy)methyl)benzyl)-1,4-diazabicyclo[2.2.2]octan-1-ium
- Catalog No. :
- ACXLJE303
- CAS No. :
- 716313-53-0
- Molecular Formula :
- C40H56N3O4S+
- Molecular Weight :
- 674.97
IUPAC Name:1-(4-((4-((4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydrobenzo[b]thiepin-5-yl)phenoxy)methyl)benzyl)-1,4-diazabicyclo[2.2.2]octan-1-ium
![1-(4-((4-((4R,5R)-3,3-Dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydrobenzo[b]thiepin-5-yl)phenoxy)methyl)benzyl)-1,4-diazabicyclo[2.2.2]octan-1-ium structure diagram](/images/productimg/no-pic.svg)
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Product Information
| Product Name | 1-(4-((4-((4R,5R)-3,3-Dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydrobenzo[b]thiepin-5-yl)phenoxy)methyl)benzyl)-1,4-diazabicyclo[2.2.2]octan-1-ium |
|---|---|
| IUPAC Name | 1-(4-((4-((4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydrobenzo[b]thiepin-5-yl)phenoxy)methyl)benzyl)-1,4-diazabicyclo[2.2.2]octan-1-ium |
| Molecular Formula | C40H56N3O4S+ |
| Molecular Weight | 674.97 |
| SMILES | CCCCC1([C@@H]([C@@](C2=CC=C(C=C2)OCC3=CC=C(C=C3)C[N+]45CCN(CC5)CC4)([H])C6=CC(N(C)C)=CC=C6S(=O)(C1)=O)O)CCCC |
| InChI Key | STPKWKPURVSAJF-LJEWAXOPSA-N |
| Synonym | Cenerimod;Maralixibat bromide |
| CAS No. | 716313-53-0 |
Synthetic Route by SureRoute
2. ACXLJE303 Molecular Building Block Synthetic Route
1-(4-((4-((4R,5R)-3,3-Dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxido-2,3,4,5-tetrahydrobenzo[b]thiepin-5-yl)phenoxy)methyl)benzyl)-1,4-diazabicyclo[2.2.2]octan-1-ium chloride
SC-435