Vitas-M small molecule compound

(4S,5R)-3-cyano-6-oxo-4-phenyl-5-[4-(pyridin-4-yl)pyridinium-1-yl]-1,4,5,6-tetrahydropyridin-2-olate

Catalog ID
STK536357
SMILES N#CC1=C([O-])NC(=O)[C@@H]([C@H]1c1ccccc1)[n+]1ccc(cc1)c1ccncc1

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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 C22H16N4O2 MW 368.39 g/mol Purity >90% as per NMR
InChI
InChI=1S/C22H16N4O2/c23-14-18-19(17-4-2-1-3-5-17)20(22(28)25-21(18)27)26-12-8-16(9-13-26)15-6-10-24-11-7-15/h1-13,19-20H,(H-,25,27,28)/t19-,20+/m0/s1
InChIKey
KXLKUXUEUYDJFN-VQTJNVASSA-N
Synonyms

(3R4S)5cyano2oxo4phenyl1234tetrahydro(3144terpyridin)1ium6olate
(3R4S)5cyano2oxo4phenyl3(4pyridin4ylpyridin1ium1yl)34dihydro1Hpyridin6olate
(4S5R)3cyano6oxo4phenyl5(4(pyridin4yl)pyridinium1yl)1456tetrahydropyridin2olate
C1=CC=C(C=C1)C2C(C(=O)NC(=C2C#N)(O))(N+)3=CC=C(C=C3)C4=CC=NC=C4
InChI=1SC22H16N4O2c23141819(174213517)20(22(28)2521(18)27)2612816(91326)156102411715h1131920H(H252728)t1920+m0s1
MFCD18241663
N#CC1=C((O))NC(=O)(C@@H)((C@H)1c1ccccc1)(n+)1ccc(cc1)c1ccncc1
ZINC000004729002

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Available files

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