4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-N-tert-butyl-3-nitro-benzenesulfonamide

Systemtic Name: 4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-N-tert-butyl-3-nitro-benzenesulfonamide Openeye Name: 4-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]-N-tert-butyl-3-nitro-benzenesulfonamide CAS Name: 4-[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazin-4-iumyl]-N-tert-butyl-3-nitrobenzenesulfonamide IUPAC Name: 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-yl]-N-tert-butyl-3-nitrobenzenesulfonamide Traditional Name: 4-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]-N-tert-butyl-3-nitro-benzenesulfonamide Formula: C22H36N5O5S+ MolecularWeight: 482.61674

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NS(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)NS(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C22H35N5O5S/c1-22(2,3)23-33(31,32)18-8-9-19(20(16-18)27(29)30)25-14-12-24(13-15-25)17-21(28)26-10-6-4-5-7-11-26/h8-9,16,23H,4-7,10-15,17H2,1-3H3/p+1