3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]isochromen-1-one

Systemtic Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]isochromen-1-one Openeye Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]isochromen-1-one CAS Name: 3-[2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]phenyl]-2-benzopyran-1-one IUPAC Name: 3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]isochromen-1-one Traditional Name: 3-[2-(4-piperonylpiperazin-4-ium-1-carbonyl)phenyl]isocoumarin Formula: C28H25N2O5+ MolecularWeight: 469.5085

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4C5=CC6=CC=CC=C6C(=O)O5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4C5=CC6=CC=CC=C6C(=O)O5

InChI

InChI=1S/C28H24N2O5/c31-27(30-13-11-29(12-14-30)17-19-9-10-24-26(15-19)34-18-33-24)23-8-4-3-7-22(23)25-16-20-5-1-2-6-21(20)28(32)35-25/h1-10,15-16H,11-14,17-18H2/p+1