2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide

Systemtic Name: 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide Openeye Name: 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide IUPAC Name: 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide Traditional Name: 2-(4-brosyl-1,4-diazepan-1-ium-1-yl)-N-tert-butyl-acetamide Formula: C17H27BrN3O3S+ MolecularWeight: 433.38358

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Br

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C17H26BrN3O3S/c1-17(2,3)19-16(22)13-20-9-4-10-21(12-11-20)25(23,24)15-7-5-14(18)6-8-15/h5-8H,4,9-13H2,1-3H3,(H,19,22)/p+1