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

Systemtic Name: N-tert-butyl-2-[4-(4-methyl-3-nitro-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-(4-methyl-3-nitro-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-(4-methyl-3-nitro-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Formula: C18H29N4O5S+ MolecularWeight: 413.51166

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H28N4O5S/c1-14-6-7-15(12-16(14)22(24)25)28(26,27)21-9-5-8-20(10-11-21)13-17(23)19-18(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3,(H,19,23)/p+1