[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-(2,5-dimethyl-1-piperonyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H20N2O6 MolecularWeight: 408.404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC3=C(C=C2)OCO3)C)C(=O)COC(=O)C4=CC=[N+](C=C4)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC3=C(C=C2)OCO3)C)C(=O)COC(=O)C4=CC=[N+](C=C4)[O-]

InChI

InChI=1S/C22H20N2O6/c1-14-9-18(19(25)12-28-22(26)17-5-7-23(27)8-6-17)15(2)24(14)11-16-3-4-20-21(10-16)30-13-29-20/h3-10H,11-13H2,1-2H3