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

Systemtic Name: methyl 3-[[4-azanyl-1-(4-methylphenyl)phthalazin-2-ium-2-yl]methyl]benzoate bromide Openeye Name: methyl 3-[[4-amino-1-(p-tolyl)phthalazin-2-ium-2-yl]methyl]benzoate bromide CAS Name: 3-[[4-amino-1-(4-methylphenyl)-2-phthalazin-2-iumyl]methyl]benzoic acid methyl ester bromide IUPAC Name: methyl 3-[[4-amino-1-(4-methylphenyl)phthalazin-2-ium-2-yl]methyl]benzoate bromide Traditional Name: 3-[[4-amino-1-(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/C24H22N3O2.BrH/c1-16-10-12-18(13-11-16)22-20-8-3-4-9-21(20)23(25)26-27(22)15-17-6-5-7-19(14-17)24(28)29-2;/h3-14H,15H2,1-2H3,(H2,25,26);1H/q+1;/p-1