4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(2-brosylethyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C21H25BrN3O2S+ MolecularWeight: 463.4111

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)CCS(=O)(=O)C2=CC=C(C=C2)Br)CC3=CC=C(C=C3)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)CCS(=O)(=O)C2=CC=C(C=C2)Br)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H24BrN3O2S/c22-20-6-8-21(9-7-20)28(26,27)15-14-24-10-1-11-25(13-12-24)17-19-4-2-18(16-23)3-5-19/h2-9H,1,10-15,17H2/p+1