2-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-nitro-phenyl]-4-methyl-phthalazin-1-one

Systemtic Name: 2-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-nitro-phenyl]-4-methyl-phthalazin-1-one Openeye Name: 2-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-nitro-phenyl]-4-methyl-phthalazin-1-one CAS Name: 2-[5-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-2-nitrophenyl]-4-methyl-1-phthalazinone IUPAC Name: 2-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one Traditional Name: 2-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-nitro-phenyl]-4-methyl-phthalazin-1-one Formula: C21H24N5O4+ MolecularWeight: 410.44636

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C2=CC=CC=C12)C3=C(C=CC(=C3)N4CC[NH+](CC4)CCO)[N+](=O)[O-]

Isomeric SMILES

CC1=NN(C(=O)C2=CC=CC=C12)C3=C(C=CC(=C3)N4CC[NH+](CC4)CCO)[N+](=O)[O-]

InChI

InChI=1S/C21H23N5O4/c1-15-17-4-2-3-5-18(17)21(28)25(22-15)20-14-16(6-7-19(20)26(29)30)24-10-8-23(9-11-24)12-13-27/h2-7,14,27H,8-13H2,1H3/p+1