2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C21H24N3O4S+ MolecularWeight: 414.49796

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC=CC=C4C#N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC=CC=C4C#N)OC1

InChI

InChI=1S/C21H23N3O4S/c22-15-17-4-1-2-5-18(17)16-23-8-10-24(11-9-23)29(25,26)19-6-7-20-21(14-19)28-13-3-12-27-20/h1-2,4-7,14H,3,8-13,16H2/p+1