2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methylidene]-5,5-dimethyl-cyclohexane-1,3-dione

Systemtic Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methylidene]-5,5-dimethyl-cyclohexane-1,3-dione Openeye Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methylene]-5,5-dimethyl-cyclohexane-1,3-dione CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]methylidene]-5,5-dimethylcyclohexane-1,3-dione IUPAC Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione Traditional Name: 5,5-dimethyl-2-[(4-piperonylpiperazin-4-ium-1-yl)methylene]cyclohexane-1,3-quinone Formula: C21H27N2O4+ MolecularWeight: 371.45008

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=O)C(=CN2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C(=O)C1)C

Isomeric SMILES

CC1(CC(=O)C(=CN2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C(=O)C1)C

InChI

InChI=1S/C21H26N2O4/c1-21(2)10-17(24)16(18(25)11-21)13-23-7-5-22(6-8-23)12-15-3-4-19-20(9-15)27-14-26-19/h3-4,9,13H,5-8,10-12,14H2,1-2H3/p+1