4-[[4-(5-bromanyl-2-ethoxy-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(5-bromanyl-2-ethoxy-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(5-bromo-2-ethoxy-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-(5-bromo-2-ethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(5-bromo-2-ethoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(5-bromo-2-ethoxy-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C21H25BrN3O3S+ MolecularWeight: 479.4105

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)Br)S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CCOC1=C(C=C(C=C1)Br)S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H24BrN3O3S/c1-2-28-20-9-8-19(22)14-21(20)29(26,27)25-11-3-10-24(12-13-25)16-18-6-4-17(15-23)5-7-18/h4-9,14H,2-3,10-13,16H2,1H3/p+1