4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethoxy]benzenecarbonitrile

Systemtic Name: 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethoxy]benzenecarbonitrile Openeye Name: 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethoxy]benzonitrile CAS Name: 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethoxy]benzonitrile IUPAC Name: 4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethoxy]benzonitrile Traditional Name: 4-[2-keto-2-(4-piperonylpiperazin-4-ium-1-yl)ethoxy]benzonitrile Formula: C21H22N3O4+ MolecularWeight: 380.41708

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)C#N

InChI

InChI=1S/C21H21N3O4/c22-12-16-1-4-18(5-2-16)26-14-21(25)24-9-7-23(8-10-24)13-17-3-6-19-20(11-17)28-15-27-19/h1-6,11H,7-10,13-15H2/p+1