4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]carbonyl-2-phenyl-phthalazin-1-one

Systemtic Name: 4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]carbonyl-2-phenyl-phthalazin-1-one Openeye Name: 4-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-carbonyl]-2-phenyl-phthalazin-1-one CAS Name: 4-[[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazin-4-iumyl]-oxomethyl]-2-phenyl-1-phthalazinone IUPAC Name: 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-carbonyl]-2-phenylphthalazin-1-one Traditional Name: 4-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazin-4-ium-1-carbonyl]-2-phenyl-phthalazin-1-one Formula: C27H32N5O3+ MolecularWeight: 474.57468

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=NN(C(=O)C4=CC=CC=C43)C5=CC=CC=C5

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=NN(C(=O)C4=CC=CC=C43)C5=CC=CC=C5

InChI

InChI=1S/C27H31N5O3/c33-24(30-14-8-1-2-9-15-30)20-29-16-18-31(19-17-29)27(35)25-22-12-6-7-13-23(22)26(34)32(28-25)21-10-4-3-5-11-21/h3-7,10-13H,1-2,8-9,14-20H2/p+1