1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethanone

Systemtic Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethanone Openeye Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-[4-(2-pyridyl)piperazin-1-ium-1-yl]ethanone CAS Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-[4-(2-pyridinyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethanone Traditional Name: 1-(2,5-dimethyl-1-piperonyl-pyrrol-3-yl)-2-[4-(2-pyridyl)piperazin-1-ium-1-yl]ethanone Formula: C25H29N4O3+ MolecularWeight: 433.52276

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC3=C(C=C2)OCO3)C)C(=O)C[NH+]4CCN(CC4)C5=CC=CC=N5

Isomeric SMILES

CC1=CC(=C(N1CC2=CC3=C(C=C2)OCO3)C)C(=O)C[NH+]4CCN(CC4)C5=CC=CC=N5

InChI

InChI=1S/C25H28N4O3/c1-18-13-21(19(2)29(18)15-20-6-7-23-24(14-20)32-17-31-23)22(30)16-27-9-11-28(12-10-27)25-5-3-4-8-26-25/h3-8,13-14H,9-12,15-17H2,1-2H3/p+1