2-[4-(4-bromanyl-3-methyl-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide

Systemtic Name: 2-[4-(4-bromanyl-3-methyl-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide Openeye Name: 2-[4-(4-bromo-3-methyl-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: 2-[4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide IUPAC Name: 2-[4-(4-bromo-3-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide Traditional Name: 2-[4-(4-bromo-3-methyl-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide Formula: C18H29BrN3O3S+ MolecularWeight: 447.41016

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC(C)(C)C)Br

Isomeric SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC(C)(C)C)Br

InChI

InChI=1S/C18H28BrN3O3S/c1-14-12-15(6-7-16(14)19)26(24,25)22-9-5-8-21(10-11-22)13-17(23)20-18(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3,(H,20,23)/p+1