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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=CC=N2)C)C(=O)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC(=C(N1C2=CC=CC=N2)C)C(=O)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

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