4-oxidanylidene-3-[2-oxidanylidene-2-[[4-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]amino]ethyl]phthalazine-1-carboxylate

Systemtic Name: 4-oxidanylidene-3-[2-oxidanylidene-2-[[4-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]amino]ethyl]phthalazine-1-carboxylate Openeye Name: 3-[2-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-2-oxo-ethyl]-4-oxo-phthalazine-1-carboxylate CAS Name: 4-oxo-3-[2-oxo-2-[4-[4-(phenylmethyl)-1-piperazin-4-iumyl]anilino]ethyl]-1-phthalazinecarboxylate IUPAC Name: 3-[2-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate Traditional Name: 3-[2-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-2-keto-ethyl]-4-keto-phthalazine-1-carboxylate Formula: C28H27N5O4 MolecularWeight: 497.54508

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=CC=C(C=C3)NC(=O)CN4C(=O)C5=CC=CC=C5C(=N4)C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=CC=C(C=C3)NC(=O)CN4C(=O)C5=CC=CC=C5C(=N4)C(=O)[O-]

InChI

InChI=1S/C28H27N5O4/c34-25(19-33-27(35)24-9-5-4-8-23(24)26(30-33)28(36)37)29-21-10-12-22(13-11-21)32-16-14-31(15-17-32)18-20-6-2-1-3-7-20/h1-13H,14-19H2,(H,29,34)(H,36,37)