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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-bromanyl-2-methyl-phenoxy)ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-bromo-2-methyl-phenoxy)ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(4-bromo-2-methylphenoxy)ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-bromo-2-methylphenoxy)ethanone Traditional Name: 2-(4-bromo-2-methyl-phenoxy)-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C21H24BrN2O4+ MolecularWeight: 448.33026

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)Br)OCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=C(C=CC(=C1)Br)OCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H23BrN2O4/c1-15-10-17(22)3-5-18(15)26-13-21(25)24-8-6-23(7-9-24)12-16-2-4-19-20(11-16)28-14-27-19/h2-5,10-11H,6-9,12-14H2,1H3/p+1