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

Systemtic Name: 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone Openeye Name: 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone CAS Name: 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-3-pyrrolyl]-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone Traditional Name: 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-pyrrol-3-yl]-2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]ethanone Formula: C23H26N5O3+ MolecularWeight: 420.48424

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC3=C(C=C2)OCO3)C)C(=O)C[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

CC1=CC(=C(N1C2=CC3=C(C=C2)OCO3)C)C(=O)C[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C23H25N5O3/c1-16-12-19(17(2)28(16)18-4-5-21-22(13-18)31-15-30-21)20(29)14-26-8-10-27(11-9-26)23-24-6-3-7-25-23/h3-7,12-13H,8-11,14-15H2,1-2H3/p+1