[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(3-methylphenyl)quinolin-4-yl]methanone

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(3-methylphenyl)quinolin-4-yl]methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(m-tolyl)-4-quinolyl]methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-[2-(3-methylphenyl)-4-quinolinyl]methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(3-methylphenyl)quinolin-4-yl]methanone Traditional Name: [2-(m-tolyl)-4-quinolyl]-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C29H28N3O3+ MolecularWeight: 466.55092

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

CC1=CC=CC(=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C29H27N3O3/c1-20-5-4-6-22(15-20)26-17-24(23-7-2-3-8-25(23)30-26)29(33)32-13-11-31(12-14-32)18-21-9-10-27-28(16-21)35-19-34-27/h2-10,15-17H,11-14,18-19H2,1H3/p+1