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

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromanyl-2-(4-ethylphenyl)quinolin-4-yl]methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)-4-quinolyl]methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-[6-bromo-2-(4-ethylphenyl)-4-quinolinyl]methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[6-bromo-2-(4-ethylphenyl)quinolin-4-yl]methanone Traditional Name: [6-bromo-2-(4-ethylphenyl)-4-quinolyl]-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C30H29BrN3O3+ MolecularWeight: 559.47356

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=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

CCC1=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/C30H28BrN3O3/c1-2-20-3-6-22(7-4-20)27-17-25(24-16-23(31)8-9-26(24)32-27)30(35)34-13-11-33(12-14-34)18-21-5-10-28-29(15-21)37-19-36-28/h3-10,15-17H,2,11-14,18-19H2,1H3/p+1