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

Systemtic Name: 1-[[3,4-bis(oxidanyl)phenyl]methyl]-2-methyl-isoquinolin-2-ium-6,7-diol bromide Openeye Name: 1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-isoquinolin-2-ium-6,7-diol bromide CAS Name: 1-[(3,4-dihydroxyphenyl)methyl]-2-methylisoquinolin-2-ium-6,7-diol bromide IUPAC Name: 1-[(3,4-dihydroxyphenyl)methyl]-2-methylisoquinolin-2-ium-6,7-diol bromide Traditional Name: 2-methyl-1-protocatechuyl-isoquinolin-2-ium-6,7-diol bromide Formula: C17H16BrNO4 MolecularWeight: 378.21724

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(C2=CC(=C(C=C2C=C1)O)O)CC3=CC(=C(C=C3)O)O.[Br-]

Isomeric SMILES

C[N+]1=C(C2=CC(=C(C=C2C=C1)O)O)CC3=CC(=C(C=C3)O)O.[Br-]

InChI

InChI=1S/C17H15NO4.BrH/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10;/h2-5,7-9,19-20,22H,6H2,1H3;1H