2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzenecarbonitrile Openeye Name: 2-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzonitrile CAS Name: 2-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]benzonitrile IUPAC Name: 2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzonitrile Traditional Name: 2-[[4-(coumaran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzonitrile Formula: C21H25N3O+2 MolecularWeight: 335.4427

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)C[NH+]3CC[NH+](CC3)CC4=CC=CC=C4C#N

Isomeric SMILES

C1COC2=C1C=C(C=C2)C[NH+]3CC[NH+](CC3)CC4=CC=CC=C4C#N

InChI

InChI=1S/C21H23N3O/c22-14-19-3-1-2-4-20(19)16-24-10-8-23(9-11-24)15-17-5-6-21-18(13-17)7-12-25-21/h1-6,13H,7-12,15-16H2/p+2