Vitas-M small molecule compound
(E)-(4-butoxy-3-methylphenyl)[4,5-dioxo-1-(pyridinium-3-ylmethyl)-2-(pyridin-4-yl)pyrrolidin-3-ylidene]methanolate
Catalog ID
STK560179
SMILES CCCCOc1ccc(cc1C)/C(=C/1\C(=O)C(=O)N(C1c1ccncc1)Cc1ccc[nH+]c1)/[O-]
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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 C27H27N3O4 MW 457.53 g/mol Purity >90% as per NMR
InChI
InChI=1S/C27H27N3O4/c1-3-4-14-34-22-8-7-21(15-18(22)2)25(31)23-24(20-9-12-28-13-10-20)30(27(33)26(23)32)17-19-6-5-11-29-16-19/h5-13,15-16,24,31H,3-4,14,17H2,1-2H3/b25-23+InChIKey
DEODSEHRRXKVQI-WJTDDFOZSA-NSynonyms
(4E)4((4BUTOXY3METHYLPHENYL)HYDROXYMETHYLIDENE)5PYRIDIN4YL1(PYRIDIN3YLMETHYL)PYRROLIDINE23DIONE
(E)(4BUTOXY3METHYLPHENYL)(45DIOXO1(PYRIDIN1IUM3YLMETHYL)2PYRIDIN4YLPYRROLIDIN3YLIDENE)METHANOLATE
(E)(4butoxy3methylphenyl)(45dioxo1(pyridinium3ylmethyl)2(pyridin4yl)pyrrolidin3ylidene)methanolate
CCCCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=C(NH+)=CC=C3)C4=CC=NC=C4)(O))C
CCCCOc1ccc(cc1C)C(=C1C(=O)C(=O)N(C1c1ccncc1)Cc1ccc(nH+)c1)(O)
InChI=1SC27H27N3O4c1341434228721(1518(22)2)25(31)2324(2091228131020)30(27(33)26(23)32)17196511291619h51315162431H341417H212H3b2523+
MFCD18243465
ZINC000102493653
ZINC000102493663
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