N,N-diethyl-3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide

Systemtic Name: N,N-diethyl-3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide Openeye Name: N,N-diethyl-3-nitro-4-[4-(3-pyridylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide CAS Name: N,N-diethyl-3-nitro-4-[4-(3-pyridinylmethyl)-1-piperazin-4-iumyl]benzenesulfonamide IUPAC Name: N,N-diethyl-3-nitro-4-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide Traditional Name: N,N-diethyl-3-nitro-4-[4-(3-pyridylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide Formula: C20H28N5O4S+ MolecularWeight: 434.53242

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CN=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CN=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H27N5O4S/c1-3-24(4-2)30(28,29)18-7-8-19(20(14-18)25(26)27)23-12-10-22(11-13-23)16-17-6-5-9-21-15-17/h5-9,14-15H,3-4,10-13,16H2,1-2H3/p+1