1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]butane-1,3-dione

Systemtic Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]butane-1,3-dione Openeye Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]butane-1,3-dione CAS Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]butane-1,3-dione IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]butane-1,3-dione Traditional Name: 1-(4-piperonylpiperazin-4-ium-1-yl)butane-1,3-dione Formula: C16H21N2O4+ MolecularWeight: 305.34894

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(=O)CC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C16H20N2O4/c1-12(19)8-16(20)18-6-4-17(5-7-18)10-13-2-3-14-15(9-13)22-11-21-14/h2-3,9H,4-8,10-11H2,1H3/p+1