6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium chloride

Systemtic Name: 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium chloride Openeye Name: 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium chloride CAS Name: 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium chloride IUPAC Name: 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium chloride Traditional Name: 6,7-dimethoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]isoquinolin-2-ium chloride Formula: C20H19ClN2O6 MolecularWeight: 418.82766

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C=[N+](C=CC2=C1)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)OC.[Cl-]

Isomeric SMILES

COC1=C(C=C2C=[N+](C=CC2=C1)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)OC.[Cl-]

InChI

InChI=1S/C20H19N2O6.ClH/c1-25-18-7-13-3-4-21(9-14(13)8-19(18)26-2)10-15-5-17(22(23)24)6-16-11-27-12-28-20(15)16;/h3-9H,10-12H2,1-2H3;1H/q+1;/p-1