Vitas-M small molecule compound

(E)-2,3-dihydro-1,4-benzodioxin-6-yl{1-[3-(1H-imidazol-3-ium-1-yl)propyl]-4,5-dioxo-2-[4-(pentyloxy)phenyl]pyrrolidin-3-ylidene}methanolate

Catalog ID
STK569524
SMILES CCCCCOc1ccc(cc1)C1/C(=C(/c2ccc3c(c2)OCCO3)\[O-])/C(=O)C(=O)N1CCCn1cc[nH+]c1

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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 C30H33N3O6 MW 531.61 g/mol Purity >90% as per NMR
InChI
InChI=1S/C30H33N3O6/c1-2-3-4-16-37-23-9-6-21(7-10-23)27-26(28(34)22-8-11-24-25(19-22)39-18-17-38-24)29(35)30(36)33(27)14-5-13-32-15-12-31-20-32/h6-12,15,19-20,27,34H,2-5,13-14,16-18H2,1H3/b28-26+
InChIKey
VIWHCYMLIIUGIP-BYCLXTJYSA-N
Synonyms
578721-76-3
(4E)4(23DIHYDRO14BENZODIOXIN6YL(HYDROXY)METHYLIDENE)1(3IMIDAZOL1YLPROPYL)5(4PENTOXYPHENYL)PYRROLIDINE23DIONE
(E)23dihydro14benzodioxin6yl(1(3(1Himidazol3ium1yl)propyl)45dioxo2(4(pentyloxy)phenyl)pyrrolidin3ylidene)methanolate
578721763
CCCCCOC1=CC=C(C=C1)C2C(=C(C3=CC4=C(C=C3)OCCO4)O)C(=O)C(=O)N2CCCN5C=CN=C5
CCCCCOc1ccc(cc1)C1C(=C(c2ccc3c(c2)OCCO3)(O))C(=O)C(=O)N1CCCn1cc(nH+)c1
InChI=1SC30H33N3O6c12341637239621(71023)2726(28(34)228112425(1922)3918173824)29(35)30(36)33(27)14513321512312032h6121519202734H2513141618H21H3b2826+
MFCD18245300
ZINC000102654065
ZINC000102654067

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.