3-(2-isoquinolin-2-ium-2-ylethanoyl)-8-methoxy-chromen-2-one bromide

Systemtic Name: 3-(2-isoquinolin-2-ium-2-ylethanoyl)-8-methoxy-chromen-2-one bromide Openeye Name: 3-(2-isoquinolin-2-ium-2-ylacetyl)-8-methoxy-chromen-2-one bromide CAS Name: 3-[2-(2-isoquinolin-2-iumyl)-1-oxoethyl]-8-methoxy-1-benzopyran-2-one bromide IUPAC Name: 3-(2-isoquinolin-2-ium-2-ylacetyl)-8-methoxychromen-2-one bromide Traditional Name: 3-(2-isoquinolin-2-ium-2-ylacetyl)-8-methoxy-coumarin bromide Formula: C21H16BrNO4 MolecularWeight: 426.26004

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)C[N+]3=CC4=CC=CC=C4C=C3.[Br-]

Isomeric SMILES

COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)C[N+]3=CC4=CC=CC=C4C=C3.[Br-]

InChI

InChI=1S/C21H16NO4.BrH/c1-25-19-8-4-7-15-11-17(21(24)26-20(15)19)18(23)13-22-10-9-14-5-2-3-6-16(14)12-22;/h2-12H,13H2,1H3;1H/q+1;/p-1