1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenyl-ethanone

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenyl-ethanone Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenyl-ethanone CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2,2-diphenylethanone IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone Traditional Name: 2,2-diphenyl-1-(4-piperonylpiperazin-4-ium-1-yl)ethanone Formula: C26H27N2O3+ MolecularWeight: 415.50418

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C26H26N2O3/c29-26(25(21-7-3-1-4-8-21)22-9-5-2-6-10-22)28-15-13-27(14-16-28)18-20-11-12-23-24(17-20)31-19-30-23/h1-12,17,25H,13-16,18-19H2/p+1