N-[2-[1-[(3-ethanoylphenyl)methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

Systemtic Name: N-[2-[1-[(3-ethanoylphenyl)methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide Openeye Name: N-[2-[1-[(3-acetylphenyl)methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide CAS Name: N-[2-[1-[(3-acetylphenyl)methyl]-4-piperidin-1-iumyl]-3-pyrazolyl]-1,3-benzodioxole-5-carboxamide IUPAC Name: N-[2-[1-[(3-acetylphenyl)methyl]piperidin-1-ium-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide Traditional Name: N-[2-[1-(3-acetylbenzyl)piperidin-1-ium-4-yl]pyrazol-3-yl]-piperonylamide Formula: C25H27N4O4+ MolecularWeight: 447.50628

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CC=C1)C[NH+]2CCC(CC2)N3C(=CC=N3)NC(=O)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC(=O)C1=CC(=CC=C1)C[NH+]2CCC(CC2)N3C(=CC=N3)NC(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H26N4O4/c1-17(30)19-4-2-3-18(13-19)15-28-11-8-21(9-12-28)29-24(7-10-26-29)27-25(31)20-5-6-22-23(14-20)33-16-32-22/h2-7,10,13-14,21H,8-9,11-12,15-16H2,1H3,(H,27,31)/p+1