1,3-benzodioxol-5-ylmethyl-[(2S)-1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl]-methyl-azanium

Systemtic Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl]-methyl-azanium Openeye Name: [(1S)-2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-methyl-2-oxo-ethyl]-(1,3-benzodioxol-5-ylmethyl)-methyl-ammonium CAS Name: [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylammonium IUPAC Name: [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium Traditional Name: [(1S)-2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-keto-1-methyl-ethyl]-methyl-piperonyl-ammonium Formula: C20H25N2O4+ MolecularWeight: 357.4235

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)C)C)C(=O)C(C)[NH+](C)CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)[C@H](C)[NH+](C)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C20H24N2O4/c1-11-18(14(4)23)12(2)21-19(11)20(24)13(3)22(5)9-15-6-7-16-17(8-15)26-10-25-16/h6-8,13,21H,9-10H2,1-5H3/p+1/t13-/m0/s1