6,8-bis(bromanyl)-3-[2-(3,5-dimethylpyridin-1-ium-1-yl)ethanoyl]chromen-2-one bromide

Systemtic Name: 6,8-bis(bromanyl)-3-[2-(3,5-dimethylpyridin-1-ium-1-yl)ethanoyl]chromen-2-one bromide Openeye Name: 6,8-dibromo-3-[2-(3,5-dimethylpyridin-1-ium-1-yl)acetyl]chromen-2-one bromide CAS Name: 6,8-dibromo-3-[2-(3,5-dimethyl-1-pyridin-1-iumyl)-1-oxoethyl]-1-benzopyran-2-one bromide IUPAC Name: 6,8-dibromo-3-[2-(3,5-dimethylpyridin-1-ium-1-yl)acetyl]chromen-2-one bromide Traditional Name: 6,8-dibromo-3-[2-(3,5-dimethylpyridin-1-ium-1-yl)acetyl]coumarin bromide Formula: C18H14Br3NO3 MolecularWeight: 532.02066

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C[N+](=C1)CC(=O)C2=CC3=CC(=CC(=C3OC2=O)Br)Br)C.[Br-]

Isomeric SMILES

CC1=CC(=C[N+](=C1)CC(=O)C2=CC3=CC(=CC(=C3OC2=O)Br)Br)C.[Br-]

InChI

InChI=1S/C18H14Br2NO3.BrH/c1-10-3-11(2)8-21(7-10)9-16(22)14-5-12-4-13(19)6-15(20)17(12)24-18(14)23;/h3-8H,9H2,1-2H3;1H/q+1;/p-1