3-[3,4-bis(oxidanyl)phenyl]-1,2-dimethyl-isoquinolin-2-ium-6,7-diol; methyl sulfate

Systemtic Name: 3-[3,4-bis(oxidanyl)phenyl]-1,2-dimethyl-isoquinolin-2-ium-6,7-diol; methyl sulfate Openeye Name: 3-(3,4-dihydroxyphenyl)-1,2-dimethyl-isoquinolin-2-ium-6,7-diol; methyl sulfate CAS Name: 3-(3,4-dihydroxyphenyl)-1,2-dimethylisoquinolin-2-ium-6,7-diol; methyl sulfate IUPAC Name: 3-(3,4-dihydroxyphenyl)-1,2-dimethylisoquinolin-2-ium-6,7-diol; methyl sulfate Traditional Name: 3-(3,4-dihydroxyphenyl)-1,2-dimethyl-isoquinolin-2-ium-6,7-diol; methyl sulfate Formula: C18H19NO8S MolecularWeight: 409.41036

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H15NO4.CH4O4S/c1-9-12-8-17(22)16(21)7-11(12)5-13(18(9)2)10-3-4-14(19)15(20)6-10;1-5-6(2,3)4/h3-8H,1-2H3,(H3,19,20,21,22);1H3,(H,2,3,4)