ethyl 5-[4-azanyl-1-(4-chlorophenyl)phthalazin-2-ium-2-yl]pentanoate bromide

Systemtic Name: ethyl 5-[4-azanyl-1-(4-chlorophenyl)phthalazin-2-ium-2-yl]pentanoate bromide Openeye Name: ethyl 5-[4-amino-1-(4-chlorophenyl)phthalazin-2-ium-2-yl]pentanoate bromide CAS Name: 5-[4-amino-1-(4-chlorophenyl)-2-phthalazin-2-iumyl]pentanoic acid ethyl ester bromide IUPAC Name: ethyl 5-[4-amino-1-(4-chlorophenyl)phthalazin-2-ium-2-yl]pentanoate bromide Traditional Name: 5-[4-amino-1-(4-chlorophenyl)phthalazin-2-ium-2-yl]valeric acid ethyl ester bromide Formula: C21H23BrClN3O2 MolecularWeight: 464.78322

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23ClN3O2.BrH/c1-2-27-19(26)9-5-6-14-25-20(15-10-12-16(22)13-11-15)17-7-3-4-8-18(17)21(23)24-25;/h3-4,7-8,10-13H,2,5-6,9,14H2,1H3,(H2,23,24);1H/q+1;/p-1