5-[4-azanyl-1-(4-methylphenyl)phthalazin-2-ium-2-yl]pentanoic acid bromide

Systemtic Name: 5-[4-azanyl-1-(4-methylphenyl)phthalazin-2-ium-2-yl]pentanoic acid bromide Openeye Name: 5-[4-amino-1-(p-tolyl)phthalazin-2-ium-2-yl]pentanoic acid bromide CAS Name: 5-[4-amino-1-(4-methylphenyl)-2-phthalazin-2-iumyl]pentanoic acid bromide IUPAC Name: 5-[4-amino-1-(4-methylphenyl)phthalazin-2-ium-2-yl]pentanoic acid bromide Traditional Name: 5-[4-amino-1-(p-tolyl)phthalazin-2-ium-2-yl]valeric acid bromide Formula: C20H22BrN3O2 MolecularWeight: 416.31158

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O2.BrH/c1-14-9-11-15(12-10-14)19-16-6-2-3-7-17(16)20(21)22-23(19)13-5-4-8-18(24)25;/h2-3,6-7,9-12H,4-5,8,13H2,1H3,(H2-,21,22,24,25);1H