3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1,2-dimethyl-isoquinolin-2-ium; methyl sulfate

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1,2-dimethyl-isoquinolin-2-ium; methyl sulfate Openeye Name: 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1,2-dimethyl-isoquinolin-2-ium; methyl sulfate CAS Name: 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium; methyl sulfate IUPAC Name: 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium; methyl sulfate Traditional Name: 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1,2-dimethyl-isoquinolin-2-ium; methyl sulfate Formula: C21H23NO8S MolecularWeight: 449.47422

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C(=CC2=CC(=C(C=C12)OC)OC)C3=CC4=C(C=C3)OCO4)C.COS(=O)(=O)[O-]

Isomeric SMILES

CC1=[N+](C(=CC2=CC(=C(C=C12)OC)OC)C3=CC4=C(C=C3)OCO4)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C20H20NO4.CH4O4S/c1-12-15-10-19(23-4)18(22-3)9-14(15)7-16(21(12)2)13-5-6-17-20(8-13)25-11-24-17;1-5-6(2,3)4/h5-10H,11H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1