2-[4-[(2S)-4-methyl-2-phenyl-piperazin-4-ium-1-yl]-4-oxidanylidene-butyl]benzo[de]isoquinoline-1,3-dione

Systemtic Name: 2-[4-[(2S)-4-methyl-2-phenyl-piperazin-4-ium-1-yl]-4-oxidanylidene-butyl]benzo[de]isoquinoline-1,3-dione Openeye Name: 2-[4-[(2S)-4-methyl-2-phenyl-piperazin-4-ium-1-yl]-4-oxo-butyl]benzo[de]isoquinoline-1,3-dione CAS Name: 2-[4-[(2S)-4-methyl-2-phenyl-1-piperazin-4-iumyl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione IUPAC Name: 2-[4-[(2S)-4-methyl-2-phenylpiperazin-4-ium-1-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione Traditional Name: 2-[4-keto-4-[(2S)-4-methyl-2-phenyl-piperazin-4-ium-1-yl]butyl]benzo[de]isoquinoline-1,3-quinone Formula: C27H28N3O3+ MolecularWeight: 442.52952

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(C(C1)C2=CC=CC=C2)C(=O)CCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O

Isomeric SMILES

C[NH+]1CCN([C@H](C1)C2=CC=CC=C2)C(=O)CCCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O

InChI

InChI=1S/C27H27N3O3/c1-28-16-17-29(23(18-28)19-8-3-2-4-9-19)24(31)14-7-15-30-26(32)21-12-5-10-20-11-6-13-22(25(20)21)27(30)33/h2-6,8-13,23H,7,14-18H2,1H3/p+1/t23-/m1/s1