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

Systemtic Name: 2-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 2-[(4-indan-5-ylsulfonylpiperazin-1-ium-1-yl)methyl]benzonitrile CAS Name: 2-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 2-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 2-[(4-indan-5-ylsulfonylpiperazin-1-ium-1-yl)methyl]benzonitrile Formula: C21H24N3O2S+ MolecularWeight: 382.49916

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C1)C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC=CC=C4C#N

Isomeric SMILES

C1CC2=C(C1)C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC=CC=C4C#N

InChI

InChI=1S/C21H23N3O2S/c22-15-19-4-1-2-5-20(19)16-23-10-12-24(13-11-23)27(25,26)21-9-8-17-6-3-7-18(17)14-21/h1-2,4-5,8-9,14H,3,6-7,10-13,16H2/p+1