Vitas-M small molecule compound
4-methoxy-6-methyl-5-[3-({4-[(4-nitrophenyl)sulfanyl]phenyl}amino)prop-1-yn-1-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
Catalog ID
STL553064
SMILES COc1c2OCOc2cc2c1C(C#CCNc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-])[NH+](CC2)C
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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 C27H26N3O5S MW 504.59 g/mol Purity >90% as per NMR
InChI
InChI=1S/C27H25N3O5S/c1-29-15-13-18-16-24-26(35-17-34-24)27(33-2)25(18)23(29)4-3-14-28-19-5-9-21(10-6-19)36-22-11-7-20(8-12-22)30(31)32/h5-12,16,23,28H,13-15,17H2,1-2H3/p+1InChIKey
XXYBHYHMPREZJY-UHFFFAOYSA-OSynonyms
~(N)(3(4methoxy6methyl5678tetrahydro(13)dioxolo(45g)isoquinolin6ium5yl)prop2ynyl)4(4nitrophenyl)sulfanylaniline
3416554
4methoxy6methyl5(3((4((4nitrophenyl)sulfanyl)phenyl)amino)prop1yn1yl)5678tetrahydro(13)dioxolo(45g)isoquinolin6ium
4methoxy6methyl5(3((4((4nitrophenyl)thio)phenyl)amino)prop1yn1yl)5678tetrahydro(13)dioxolo(45g)isoquinolin6iumchloride
COc1c2OCOc2cc2c1C(C#CCNc1ccc(cc1)Sc1ccc(cc1)(N+)(=O)(O))(NH+)(CC2)C(Cl)
InChI=1SC27H25N3O5Sc129151318162426(35173424)27(332)25(18)23(29)431428195921(10619)362211720(81222)30(31)32h512162328H131517H212H3p+1
ZINC000020113551
ZINC000020113554
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