(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-(phenylmethyl)piperidin-1-ium-4-one

Systemtic Name: (3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-(phenylmethyl)piperidin-1-ium-4-one Openeye Name: (3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylene)-1-benzyl-piperidin-1-ium-4-one CAS Name: (3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-(phenylmethyl)-4-piperidin-1-iumone IUPAC Name: (3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-benzylpiperidin-1-ium-4-one Traditional Name: (3E,5E)-1-benzyl-3,5-dipiperonylidene-piperidin-1-ium-4-one Formula: C28H24NO5+ MolecularWeight: 454.49386

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=CC2=CC3=C(C=C2)OCO3)C(=O)C(=CC4=CC5=C(C=C4)OCO5)C[NH+]1CC6=CC=CC=C6

Isomeric SMILES

C\1[NH+](C/C(=C\C2=CC3=C(OCO3)C=C2)/C(=O)/C1=C/C4=CC5=C(OCO5)C=C4)CC6=CC=CC=C6

InChI

InChI=1S/C28H23NO5/c30-28-22(10-20-6-8-24-26(12-20)33-17-31-24)15-29(14-19-4-2-1-3-5-19)16-23(28)11-21-7-9-25-27(13-21)34-18-32-25/h1-13H,14-18H2/p+1/b22-10+,23-11+