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4-(3-bromophenyl)-3-cyano-6-hydroxy-5-(isoquinolinium-2-yl)-6-(tricyclo[3.3.1.1~3,7~]dec-1-yl)-1,4,5,6-tetrahydropyridine-2-thiolate

Catalog ID
STL051805
SMILES N#CC1=C([S-])NC(C(C1c1cccc(c1)Br)[n+]1ccc2c(c1)cccc2)(O)C12CC3CC(C2)CC(C1)C3

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C31H30BrN3OS MW 572.57 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H30BrN3OS/c32-25-7-3-6-23(13-25)27-26(17-33)29(37)34-31(36,30-14-19-10-20(15-30)12-21(11-19)16-30)28(27)35-9-8-22-4-1-2-5-24(22)18-35/h1-9,13,18-21,27-28,34,36H,10-12,14-16H2
InChIKey
WILQYOYRSQXGCH-UHFFFAOYSA-N
Synonyms

(4S5R6R)6((3R5R7R)adamantan1yl)4(3bromophenyl)3cyano6hydroxy5(isoquinolin2ium2yl)1456tetrahydropyridine2thiolate
2(1ADAMANTYL)4(3BROMOPHENYL)5CYANO2HYDROXY3ISOQUINOLIN2IUM2YL34DIHYDRO1HPYRIDINE6THIOLATE
4(3bromophenyl)3cyano6hydroxy5(isoquinolinium2yl)6(tricyclo(3311~37~)dec1yl)1456tetrahydropyridine2thiolate
C1C2CC3CC1CC(C2)(C3)C4(C(C(C(=C(N4)(S))C#N)C5=CC(=CC=C5)Br)(N+)6=CC7=CC=CC=C7C=C6)O
InChI=1SC31H30BrN3OSc322573623(1325)2726(1733)29(37)3431(363014191020(1530)1221(1119)1630)28(27)359822412524(22)1835h1913182127283436H10121416H2
MFCD05728987
N#CC1=C((S))N(C@@)((C@@H)((C@H)1c1cccc(c1)Br)(n+)1ccc2c(c1)cccc2)(O)C12CC3CC(C2)CC(C1)C3
N#CC1=C((S))NC(C(C1c1cccc(c1)Br)(n+)1ccc2c(c1)cccc2)(O)C12CC3CC(C2)CC(C1)C3
ZINC000102889238
ZINC000102889245

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Available files

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