Vitas-M small molecule compound
4-methoxy-5-[(3E)-4-(4-methoxy-2,3,6-trimethylphenyl)-2-oxobut-3-en-1-yl]-6,6-dimethyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
Catalog ID
STL552824
SMILES COc1cc(C)c(c(c1C)C)/C=C/C(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1
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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 C27H34NO5 MW 452.57 g/mol Purity >90% as per NMR
InChI
InChI=1S/C27H34NO5/c1-16-12-23(30-6)18(3)17(2)21(16)9-8-20(29)14-22-25-19(10-11-28(22,4)5)13-24-26(27(25)31-7)33-15-32-24/h8-9,12-13,22H,10-11,14-15H2,1-7H3/q+1/b9-8+InChIKey
HIZIDNYOIHJUDB-CMDGGOBGSA-NSynonyms
(~(E))1(4methoxy66dimethyl78dihydro5~(H)(13)dioxolo(45g)isoquinolin6ium5yl)4(4methoxy236trimethylphenyl)but3en2one
(E)1(4METHOXY66DIMETHYL78DIHYDRO5H(13)DIOXOLO(45G)ISOQUINOLIN6IUM5YL)4(4METHOXY236TRIMETHYLPHENYL)BUT3EN2ONE
(E)4methoxy5(4(4methoxy236trimethylphenyl)2oxobut3en1yl)66dimethyl5678tetrahydro(13)dioxolo(45g)isoquinolin6iumiodide
4methoxy5((3E)4(4methoxy236trimethylphenyl)2oxobut3en1yl)66dimethyl5678tetrahydro(13)dioxolo(45g)isoquinolin6ium
5885447
COc1cc(C)c(c(c1C)C)C=CC(=O)CC1c2c(CC(N+)1(C)C)cc1c(c2OC)OCO1(I)
InChI=1SC27H34NO5c1161223(306)18(3)17(2)21(16)9820(29)14222519(101128(224)5)132426(27(25)317)33153224h89121322H10111415H217H3q+1b98+
ZINC000001280390
ZINC000001280392
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