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

Systemtic Name: ethyl 4-[4-azanyl-1-(4-methoxyphenyl)phthalazin-2-ium-2-yl]butanoate bromide Openeye Name: ethyl 4-[4-amino-1-(4-methoxyphenyl)phthalazin-2-ium-2-yl]butanoate bromide CAS Name: 4-[4-amino-1-(4-methoxyphenyl)-2-phthalazin-2-iumyl]butanoic acid ethyl ester bromide IUPAC Name: ethyl 4-[4-amino-1-(4-methoxyphenyl)phthalazin-2-ium-2-yl]butanoate bromide Traditional Name: 4-[4-amino-1-(4-methoxyphenyl)phthalazin-2-ium-2-yl]butyric acid ethyl ester bromide Formula: C21H24BrN3O3 MolecularWeight: 446.33756

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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)OC.[Br-]

Isomeric SMILES

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

InChI

InChI=1S/C21H24N3O3.BrH/c1-3-27-19(25)9-6-14-24-20(15-10-12-16(26-2)13-11-15)17-7-4-5-8-18(17)21(22)23-24;/h4-5,7-8,10-13H,3,6,9,14H2,1-2H3,(H2,22,23);1H/q+1;/p-1