Vitas-M small molecule compound
(E)-{2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-1-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene}(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
Catalog ID
STK563669
SMILES O=C1C(=O)/C(=C(\c2ccc3c(c2)OCCO3)/[O-])/C(N1CCCn1c[nH+]cc1)c1ccc(cc1)C(C)(C)C
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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 C29H31N3O5 MW 501.58 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H31N3O5/c1-29(2,3)21-8-5-19(6-9-21)25-24(26(33)20-7-10-22-23(17-20)37-16-15-36-22)27(34)28(35)32(25)13-4-12-31-14-11-30-18-31/h5-11,14,17-18,25,33H,4,12-13,15-16H2,1-3H3/b26-24+InChIKey
MJBZEVKPQBWBOY-SHHOIMCASA-NSynonyms
618410-21-2(4E)5(4TERTBUTYLPHENYL)4(23DIHYDRO14BENZODIOXIN6YL(HYDROXY)METHYLIDENE)1(3IMIDAZOL1YLPROPYL)PYRROLIDINE23DIONE
(E)(2(4tertbutylphenyl)1(3(1Himidazol3ium1yl)propyl)45dioxopyrrolidin3ylidene)(23dihydro14benzodioxin6yl)methanolate
618410212
CC(C)(C)C1=CC=C(C=C1)C2C(=C(C3=CC4=C(C=C3)OCCO4)O)C(=O)C(=O)N2CCCN5C=CN=C5
InChI=1SC29H31N3O5c129(23)218519(6921)2524(26(33)207102223(1720)3716153622)27(34)28(35)32(25)13412311411301831h5111417182533H412131516H213H3b2624+
MFCD18244352
O=C1C(=O)C(=C(c2ccc3c(c2)OCCO3)(O))C(N1CCCn1c(nH+)cc1)c1ccc(cc1)C(C)(C)C
ZINC000102522372
ZINC000102522382
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