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

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(3,4-dimethoxyphenyl)ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(3,4-dimethoxyphenyl)ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(3,4-dimethoxyphenyl)ethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(3,4-dimethoxyphenyl)ethanone Traditional Name: 2-(3,4-dimethoxyphenyl)-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C22H27N2O5+ MolecularWeight: 399.46018

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)OC

InChI

InChI=1S/C22H26N2O5/c1-26-18-5-3-16(11-20(18)27-2)13-22(25)24-9-7-23(8-10-24)14-17-4-6-19-21(12-17)29-15-28-19/h3-6,11-12H,7-10,13-15H2,1-2H3/p+1