[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromanyl-2-(4-butylphenyl)quinolin-4-yl]methanone

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromanyl-2-(4-butylphenyl)quinolin-4-yl]methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-butylphenyl)-4-quinolyl]methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-[6-bromo-2-(4-butylphenyl)-4-quinolinyl]methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-butylphenyl)quinolin-4-yl]methanone Traditional Name: [6-bromo-2-(4-butylphenyl)-4-quinolyl]-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C32H33BrN3O3+ MolecularWeight: 587.52672

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

CCCCC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C32H32BrN3O3/c1-2-3-4-22-5-8-24(9-6-22)29-19-27(26-18-25(33)10-11-28(26)34-29)32(37)36-15-13-35(14-16-36)20-23-7-12-30-31(17-23)39-21-38-30/h5-12,17-19H,2-4,13-16,20-21H2,1H3/p+1