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

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methyl-propanenitrile Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methyl-propanenitrile CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-methylpropanenitrile IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methylpropanenitrile Traditional Name: 2-methyl-2-(4-piperonylpiperazin-4-ium-1-yl)propionitrile Formula: C16H22N3O2+ MolecularWeight: 288.36478

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H21N3O2/c1-16(2,11-17)19-7-5-18(6-8-19)10-13-3-4-14-15(9-13)21-12-20-14/h3-4,9H,5-8,10,12H2,1-2H3/p+1