N,N-diethyl-3-nitro-4-[[1-(phenylmethyl)piperidin-1-ium-4-yl]amino]benzenesulfonamide

Systemtic Name: N,N-diethyl-3-nitro-4-[[1-(phenylmethyl)piperidin-1-ium-4-yl]amino]benzenesulfonamide Openeye Name: 4-[(1-benzylpiperidin-1-ium-4-yl)amino]-N,N-diethyl-3-nitro-benzenesulfonamide CAS Name: N,N-diethyl-3-nitro-4-[[1-(phenylmethyl)-4-piperidin-1-iumyl]amino]benzenesulfonamide IUPAC Name: 4-[(1-benzylpiperidin-1-ium-4-yl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide Traditional Name: 4-[(1-benzylpiperidin-1-ium-4-yl)amino]-N,N-diethyl-3-nitro-benzenesulfonamide Formula: C22H31N4O4S+ MolecularWeight: 447.57094

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)NC2CC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)NC2CC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H30N4O4S/c1-3-25(4-2)31(29,30)20-10-11-21(22(16-20)26(27)28)23-19-12-14-24(15-13-19)17-18-8-6-5-7-9-18/h5-11,16,19,23H,3-4,12-15,17H2,1-2H3/p+1