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5-(3-{4-bromo-2-[(1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]phenoxy}prop-1-yn-1-yl)-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Catalog ID
STL553032
SMILES COc1c2OCOc2cc2c1C(C#CCOc1ccc(cc1C=C1C(=O)N(C)C(=O)N(C1=O)C)Br)[NH+](CC2)C

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Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C28H27BrN3O7 MW 597.44 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H26BrN3O7/c1-30-10-9-16-14-22-24(39-15-38-22)25(36-4)23(16)20(30)6-5-11-37-21-8-7-18(29)12-17(21)13-19-26(33)31(2)28(35)32(3)27(19)34/h7-8,12-14,20H,9-11,15H2,1-4H3/p+1
InChIKey
RMIGQPBRWAGJBD-UHFFFAOYSA-O
Synonyms

4585817
5((5bromo2(3(4methoxy6methyl5678tetrahydro(13)dioxolo(45g)isoquinolin6ium5yl)prop2ynoxy)phenyl)methylidene)13dimethyl13diazinane246trione
5(3(4bromo2((13dimethyl246trioxotetrahydropyrimidin5(2H)ylidene)methyl)phenoxy)prop1yn1yl)4methoxy6methyl5678tetrahydro(13)dioxolo(45g)isoquinolin6ium
5(3(4bromo2((13dimethyl246trioxotetrahydropyrimidin5(2H)ylidene)methyl)phenoxy)prop1yn1yl)4methoxy6methyl5678tetrahydro(13)dioxolo(45g)isoquinolin6iumchloride
COc1c2OCOc2cc2c1C(C#CCOc1ccc(cc1C=C1C(=O)N(C)C(=O)N(C1=O)C)Br)(NH+)(CC2)C(Cl)
InChI=1SC28H26BrN3O7c13010916142224(39153822)25(364)23(16)20(30)651137218718(29)1217(21)131926(33)31(2)28(35)32(3)27(19)34h78121420H91115H214H3p+1
ZINC000053319153
ZINC000053319154

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Available files

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