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

Systemtic Name: methyl 3-[[1-azanyl-4-(4-methylphenyl)phthalazin-2-ium-2-yl]methyl]benzoate bromide Openeye Name: methyl 3-[[1-amino-4-(p-tolyl)phthalazin-2-ium-2-yl]methyl]benzoate bromide CAS Name: 3-[[1-amino-4-(4-methylphenyl)-2-phthalazin-2-iumyl]methyl]benzoic acid methyl ester bromide IUPAC Name: methyl 3-[[1-amino-4-(4-methylphenyl)phthalazin-2-ium-2-yl]methyl]benzoate bromide Traditional Name: 3-[[1-amino-4-(p-tolyl)phthalazin-2-ium-2-yl]methyl]benzoic acid methyl ester bromide Formula: C24H22BrN3O2 MolecularWeight: 464.35438

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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)OC.[Br-]

Isomeric SMILES

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

InChI

InChI=1S/C24H21N3O2.BrH/c1-16-10-12-18(13-11-16)22-20-8-3-4-9-21(20)23(25)27(26-22)15-17-6-5-7-19(14-17)24(28)29-2;/h3-14,25H,15H2,1-2H3;1H