ethyl 4-[4-azanyl-1-(4-chlorophenyl)phthalazin-2-ium-2-yl]butanoate bromide

Systemtic Name: ethyl 4-[4-azanyl-1-(4-chlorophenyl)phthalazin-2-ium-2-yl]butanoate bromide Openeye Name: ethyl 4-[4-amino-1-(4-chlorophenyl)phthalazin-2-ium-2-yl]butanoate bromide CAS Name: 4-[4-amino-1-(4-chlorophenyl)-2-phthalazin-2-iumyl]butanoic acid ethyl ester bromide IUPAC Name: ethyl 4-[4-amino-1-(4-chlorophenyl)phthalazin-2-ium-2-yl]butanoate bromide Traditional Name: 4-[4-amino-1-(4-chlorophenyl)phthalazin-2-ium-2-yl]butyric acid ethyl ester bromide Formula: C20H21BrClN3O2 MolecularWeight: 450.75664

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCC[N+]1=C(C2=CC=CC=C2C(=N1)N)C3=CC=C(C=C3)Cl.[Br-]

Isomeric SMILES

CCOC(=O)CCC[N+]1=C(C2=CC=CC=C2C(=N1)N)C3=CC=C(C=C3)Cl.[Br-]

InChI

InChI=1S/C20H21ClN3O2.BrH/c1-2-26-18(25)8-5-13-24-19(14-9-11-15(21)12-10-14)16-6-3-4-7-17(16)20(22)23-24;/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H2,22,23);1H/q+1;/p-1