Vitas-M small molecule compound
3-{[(4-bromophenyl)amino]methyl}-1-(2-oxo-2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-1-ium
Catalog ID
STL265207
SMILES Brc1ccc(cc1)NCc1n[n+](c2n1CCCCC2)CC(=O)c1ccccc1
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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 C22H24BrN4O MW 440.36 g/mol Purity >90% as per NMR
InChI
InChI=1S/C22H24BrN4O/c23-18-10-12-19(13-11-18)24-15-21-25-27(22-9-5-2-6-14-26(21)22)16-20(28)17-7-3-1-4-8-17/h1,3-4,7-8,10-13,24H,2,5-6,9,14-16H2/q+1InChIKey
XMLFEVPQOXTJNK-UHFFFAOYSA-NSynonyms
2(3((4bromoanilino)methyl)6789tetrahydro5H(124)triazolo(43a)azepin4ium1yl)1phenylethanone
3(((4bromophenyl)amino)methyl)1(2oxo2phenylethyl)6789tetrahydro5H(124)triazolo(43a)azepin1ium
Brc1ccc(cc1)NCc1n(n+)(c2n1CCCCC2)CC(=O)c1ccccc1
C1CCC2=(N+)(CC1)C(=NN2CC(=O)C3=CC=CC=C3)CNC4=CC=C(C=C4)Br
InChI=1SC22H24BrN4Oc2318101219(131118)2415212527(2295261426(21)22)1620(28)177314817h13478101324H25691416H2q+1
ZINC000009404790
ZINC09404790
ZINC9404790
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