4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-3-nitro-benzenesulfonamide

Systemtic Name: 4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-3-nitro-benzenesulfonamide Openeye Name: 4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-3-nitro-benzenesulfonamide CAS Name: 4-[[(2R)-2-(1-azepan-1-iumyl)-3-methylbutyl]amino]-3-nitrobenzenesulfonamide IUPAC Name: 4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methylbutyl]amino]-3-nitrobenzenesulfonamide Traditional Name: 4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-3-nitro-benzenesulfonamide Formula: C17H29N4O4S+ MolecularWeight: 385.50156

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CNC1=C(C=C(C=C1)S(=O)(=O)N)[N+](=O)[O-])[NH+]2CCCCCC2

Isomeric SMILES

CC(C)[C@H](CNC1=C(C=C(C=C1)S(=O)(=O)N)[N+](=O)[O-])[NH+]2CCCCCC2

InChI

InChI=1S/C17H28N4O4S/c1-13(2)17(20-9-5-3-4-6-10-20)12-19-15-8-7-14(26(18,24)25)11-16(15)21(22)23/h7-8,11,13,17,19H,3-6,9-10,12H2,1-2H3,(H2,18,24,25)/p+1/t17-/m0/s1