4-[3-(azepan-1-ium-1-yl)propylamino]-N,N-diethyl-3-nitro-benzenesulfonamide

Systemtic Name: 4-[3-(azepan-1-ium-1-yl)propylamino]-N,N-diethyl-3-nitro-benzenesulfonamide Openeye Name: 4-[3-(azepan-1-ium-1-yl)propylamino]-N,N-diethyl-3-nitro-benzenesulfonamide CAS Name: 4-[3-(1-azepan-1-iumyl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide IUPAC Name: 4-[3-(azepan-1-ium-1-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide Traditional Name: 4-[3-(azepan-1-ium-1-yl)propylamino]-N,N-diethyl-3-nitro-benzenesulfonamide Formula: C19H33N4O4S+ MolecularWeight: 413.55472

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H32N4O4S/c1-3-22(4-2)28(26,27)17-10-11-18(19(16-17)23(24)25)20-12-9-15-21-13-7-5-6-8-14-21/h10-11,16,20H,3-9,12-15H2,1-2H3/p+1