4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(2,3,4-trimethoxyphenyl)methyl]-1-piperazine-1,4-diiumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(2,3,4-trimethoxybenzyl)piperazine-1,4-diium-1-yl]methyl]benzonitrile Formula: C22H29N3O3+2 MolecularWeight: 383.48396

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=C(C=C1)C[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)C#N)OC)OC

Isomeric SMILES

COC1=C(C(=C(C=C1)C[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)C#N)OC)OC

InChI

InChI=1S/C22H27N3O3/c1-26-20-9-8-19(21(27-2)22(20)28-3)16-25-12-10-24(11-13-25)15-18-6-4-17(14-23)5-7-18/h4-9H,10-13,15-16H2,1-3H3/p+2