4-(4-ethylphenyl)-2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitro-phenyl]phthalazin-1-one

Systemtic Name: 4-(4-ethylphenyl)-2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitro-phenyl]phthalazin-1-one Openeye Name: 4-(4-ethylphenyl)-2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitro-phenyl]phthalazin-1-one CAS Name: 4-(4-ethylphenyl)-2-[5-(4-methyl-1-piperazin-4-iumyl)-2-nitrophenyl]-1-phthalazinone IUPAC Name: 4-(4-ethylphenyl)-2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]phthalazin-1-one Traditional Name: 4-(4-ethylphenyl)-2-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitro-phenyl]phthalazin-1-one Formula: C27H28N5O3+ MolecularWeight: 470.54292

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)N5CC[NH+](CC5)C)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)N5CC[NH+](CC5)C)[N+](=O)[O-]

InChI

InChI=1S/C27H27N5O3/c1-3-19-8-10-20(11-9-19)26-22-6-4-5-7-23(22)27(33)31(28-26)25-18-21(12-13-24(25)32(34)35)30-16-14-29(2)15-17-30/h4-13,18H,3,14-17H2,1-2H3/p+1