4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-nitro-phenyl]phthalazin-1-one

Systemtic Name: 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-nitro-phenyl]phthalazin-1-one Openeye Name: 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-nitro-phenyl]phthalazin-1-one CAS Name: 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-2-nitrophenyl]-1-phthalazinone IUPAC Name: 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-nitrophenyl]phthalazin-1-one Traditional Name: 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-nitro-phenyl]phthalazin-1-one Formula: C28H30N5O4+ MolecularWeight: 500.5689

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)N5CC[NH+](CC5)CCO)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)N5CC[NH+](CC5)CCO)[N+](=O)[O-])C

InChI

InChI=1S/C28H29N5O4/c1-19-7-8-21(17-20(19)2)27-23-5-3-4-6-24(23)28(35)32(29-27)26-18-22(9-10-25(26)33(36)37)31-13-11-30(12-14-31)15-16-34/h3-10,17-18,34H,11-16H2,1-2H3/p+1