Vitas-M small molecule compound
(E)-{2-(4-tert-butylphenyl)-1-[3-(1H-imidazol-3-ium-1-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene}(3-chloro-4-methoxyphenyl)methanolate
Catalog ID
STL045265
SMILES COc1ccc(cc1Cl)/C(=C/1\C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)CCCn1c[nH+]cc1)/[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 C28H30ClN3O4 MW 508.02 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H30ClN3O4/c1-28(2,3)20-9-6-18(7-10-20)24-23(25(33)19-8-11-22(36-4)21(29)16-19)26(34)27(35)32(24)14-5-13-31-15-12-30-17-31/h6-12,15-17,24,33H,5,13-14H2,1-4H3/b25-23+InChIKey
ZMZPCMZZBYMBPS-WJTDDFOZSA-NSynonyms
877792-47-7(4E)5(4TERTBUTYLPHENYL)4((3CHLORO4METHOXYPHENYL)HYDROXYMETHYLIDENE)1(3IMIDAZOL1YLPROPYL)PYRROLIDINE23DIONE
(E)(2(4tertbutylphenyl)1(3(1Himidazol3ium1yl)propyl)45dioxopyrrolidin3ylidene)(3chloro4methoxyphenyl)methanolate
877792477
CC(C)(C)C1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)Cl)O)C(=O)C(=O)N2CCCN4C=CN=C4
COc1ccc(cc1Cl)C(=C1C(=O)C(=O)N(C1c1ccc(cc1)C(C)(C)C)CCCn1c(nH+)cc1)(O)
InChI=1SC28H30ClN3O4c128(23)209618(71020)2423(25(33)1981122(364)21(29)1619)26(34)27(35)32(24)14513311512301731h61215172433H51314H214H3b2523+
MFCD18248601
ZINC000102877189
ZINC000102877191
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