Vitas-M small molecule compound
(E)-{2-(4-hydroxyphenyl)-1-[3-(1H-imidazol-3-ium-1-yl)propyl]-4,5-dioxopyrrolidin-3-ylidene}{4-[(2-methylbenzyl)oxy]phenyl}methanolate
Catalog ID
STL045020
SMILES Oc1ccc(cc1)C1N(CCCn2c[nH+]cc2)C(=O)C(=O)/C/1=C(\c1ccc(cc1)OCc1ccccc1C)/[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 C31H29N3O5 MW 523.59 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H29N3O5/c1-21-5-2-3-6-24(21)19-39-26-13-9-23(10-14-26)29(36)27-28(22-7-11-25(35)12-8-22)34(31(38)30(27)37)17-4-16-33-18-15-32-20-33/h2-3,5-15,18,20,28,35-36H,4,16-17,19H2,1H3/b29-27+InChIKey
SMBDMGICOLULFW-ORIPQNMZSA-NSynonyms
573939-41-0(4E)4(HYDROXY(4((2METHYLPHENYL)METHOXY)PHENYL)METHYLIDENE)5(4HYDROXYPHENYL)1(3IMIDAZOL1YLPROPYL)PYRROLIDINE23DIONE
(E)(2(4hydroxyphenyl)1(3(1Himidazol3ium1yl)propyl)45dioxopyrrolidin3ylidene)(4((2methylbenzyl)oxy)phenyl)methanolate
573939410
CC1=CC=CC=C1COC2=CC=C(C=C2)C(=C3C(N(C(=O)C3=O)CCCN4C=CN=C4)C5=CC=C(C=C5)O)O
InChI=1SC31H29N3O5c121523624(21)19392613923(101426)29(36)2728(2271125(35)12822)34(31(38)30(27)37)17416331815322033h235151820283536H4161719H21H3b2927+
MFCD18248541
Oc1ccc(cc1)C1N(CCCn2c(nH+)cc2)C(=O)C(=O)C1=C(c1ccc(cc1)OCc1ccccc1C)(O)
ZINC000102877052
ZINC000102877056
Check stock
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Check stock on Vitas-MAvailable files
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