1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-bromanyl-4-ethyl-phenoxy)ethanone

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-bromanyl-4-ethyl-phenoxy)ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-bromo-4-ethyl-phenoxy)ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(2-bromo-4-ethylphenoxy)ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-bromo-4-ethylphenoxy)ethanone Traditional Name: 2-(2-bromo-4-ethyl-phenoxy)-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C22H26BrN2O4+ MolecularWeight: 462.35684

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=C(C=C1)OCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)Br

Isomeric SMILES

CCC1=CC(=C(C=C1)OCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)Br

InChI

InChI=1S/C22H25BrN2O4/c1-2-16-3-5-19(18(23)11-16)27-14-22(26)25-9-7-24(8-10-25)13-17-4-6-20-21(12-17)29-15-28-20/h3-6,11-12H,2,7-10,13-15H2,1H3/p+1