3-[[2-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]methyl]isochromen-1-one

Systemtic Name: 3-[[2-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]methyl]isochromen-1-one Openeye Name: 3-[[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]methyl]isochromen-1-one CAS Name: 3-[[2-[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]phenyl]methyl]-2-benzopyran-1-one IUPAC Name: 3-[[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]methyl]isochromen-1-one Traditional Name: 3-[2-(4-benzylpiperazin-4-ium-1-carbonyl)benzyl]isocoumarin Formula: C28H27N2O3+ MolecularWeight: 439.52558

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)C3=CC=CC=C3CC4=CC5=CC=CC=C5C(=O)O4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)C3=CC=CC=C3CC4=CC5=CC=CC=C5C(=O)O4

InChI

InChI=1S/C28H26N2O3/c31-27(30-16-14-29(15-17-30)20-21-8-2-1-3-9-21)25-12-6-4-10-22(25)18-24-19-23-11-5-7-13-26(23)28(32)33-24/h1-13,19H,14-18,20H2/p+1