3-[[1-azanyl-4-(4-methylphenyl)phthalazin-2-ium-2-yl]methyl]benzoic acid bromide

Systemtic Name: 3-[[1-azanyl-4-(4-methylphenyl)phthalazin-2-ium-2-yl]methyl]benzoic acid bromide Openeye Name: 3-[[1-amino-4-(p-tolyl)phthalazin-2-ium-2-yl]methyl]benzoic acid bromide CAS Name: 3-[[1-amino-4-(4-methylphenyl)-2-phthalazin-2-iumyl]methyl]benzoic acid bromide IUPAC Name: 3-[[1-amino-4-(4-methylphenyl)phthalazin-2-ium-2-yl]methyl]benzoic acid bromide Traditional Name: 3-[[1-amino-4-(p-tolyl)phthalazin-2-ium-2-yl]methyl]benzoic acid bromide Formula: C23H20BrN3O2 MolecularWeight: 450.3278

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=N[N+](=C(C3=CC=CC=C32)N)CC4=CC=CC(=C4)C(=O)O.[Br-]

Isomeric SMILES

CC1=CC=C(C=C1)C2=N[N+](=C(C3=CC=CC=C32)N)CC4=CC=CC(=C4)C(=O)O.[Br-]

InChI

InChI=1S/C23H19N3O2.BrH/c1-15-9-11-17(12-10-15)21-19-7-2-3-8-20(19)22(24)26(25-21)14-16-5-4-6-18(13-16)23(27)28;/h2-13,24H,14H2,1H3,(H,27,28);1H