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(4S,5R,6R)-3-cyano-4-(3,4-dichlorophenyl)-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
STK533874
SMILES N#CC1=C([S-])N[C@@]([C@@H]([C@H]1c1ccc(c(c1)Cl)Cl)[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 C31H29Cl2N3OS MW 562.56 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H29Cl2N3OS/c32-25-6-5-22(12-26(25)33)27-24(16-34)29(38)35-31(37,30-13-18-9-19(14-30)11-20(10-18)15-30)28(27)36-8-7-21-3-1-2-4-23(21)17-36/h1-8,12,17-20,27-28,35,37H,9-11,13-15H2/t18?,19?,20?,27-,28+,30?,31-/m0/s1
InChIKey
UETOMYZMPXKZIT-HGXZNTSESA-N
Synonyms

(2R3R4S)2(1adamantyl)5cyano4(34dichlorophenyl)2hydroxy3isoquinolin2ium2yl34dihydro1Hpyridine6thiolate
(4S5R6R)3cyano4(34dichlorophenyl)6hydroxy5(isoquinolinium2yl)6(tricyclo(3311~37~)dec1yl)1456tetrahydropyridine2thiolate
(4S5R6R)6((3R5R7R)adamantan1yl)3cyano4(34dichlorophenyl)6hydroxy5(isoquinolin2ium2yl)1456tetrahydropyridine2thiolate
C1C2CC3CC1CC(C2)(C3)C4(C(C(C(=C(N4)(S))C#N)C5=CC(=C(C=C5)Cl)Cl)(N+)6=CC7=CC=CC=C7C=C6)O
InChI=1SC31H29Cl2N3OSc32256522(1226(25)33)2724(1634)29(38)3531(37301318919(1430)1120(1018)1530)28(27)368721312423(21)1736h1812172027283537H9111315H2t18?19?20?2728+30?31m0s1
MFCD18241620
N#CC1=C((S))N(C@@)((C@@H)((C@H)1c1ccc(c(c1)Cl)Cl)(n+)1ccc2c(c1)cccc2)(O)C12CC3CC(C2)CC(C1)C3
ZINC000102611193

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Available files

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