1-[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-ethoxy-phenyl]ethanone

Systemtic Name: 1-[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-ethoxy-phenyl]ethanone Openeye Name: 1-[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-ethoxy-phenyl]ethanone CAS Name: 1-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-4-ethoxyphenyl]ethanone IUPAC Name: 1-[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-ethoxyphenyl]ethanone Traditional Name: 1-[4-ethoxy-3-[(4-piperonylpiperazin-1-ium-1-yl)methyl]phenyl]ethanone Formula: C23H29N2O4+ MolecularWeight: 397.48736

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)C)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)C)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C23H28N2O4/c1-3-27-21-7-5-19(17(2)26)13-20(21)15-25-10-8-24(9-11-25)14-18-4-6-22-23(12-18)29-16-28-22/h4-7,12-13H,3,8-11,14-16H2,1-2H3/p+1