4-[[4-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[2-(3,5-dimethylphenoxy)ethyl]-1-piperazine-1,4-diiumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[2-(3,5-dimethylphenoxy)ethyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile Formula: C22H29N3O+2 MolecularWeight: 351.48516

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OCC[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)C#N)C

Isomeric SMILES

CC1=CC(=CC(=C1)OCC[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)C#N)C

InChI

InChI=1S/C22H27N3O/c1-18-13-19(2)15-22(14-18)26-12-11-24-7-9-25(10-8-24)17-21-5-3-20(16-23)4-6-21/h3-6,13-15H,7-12,17H2,1-2H3/p+2