4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[(4-indan-5-ylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]benzonitrile CAS Name: 4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[(4-indan-5-ylsulfonyl-1,4-diazepan-1-ium-1-yl)methyl]benzonitrile Formula: C22H26N3O2S+ MolecularWeight: 396.52574

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C1)C=C(C=C2)S(=O)(=O)N3CCC[NH+](CC3)CC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CC2=C(C1)C=C(C=C2)S(=O)(=O)N3CCC[NH+](CC3)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C22H25N3O2S/c23-16-18-5-7-19(8-6-18)17-24-11-2-12-25(14-13-24)28(26,27)22-10-9-20-3-1-4-21(20)15-22/h5-10,15H,1-4,11-14,17H2/p+1