4-[3-nitro-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]sulfonylmorpholine

Systemtic Name: 4-[3-nitro-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]sulfonylmorpholine Openeye Name: 4-[4-(4-benzylpiperazin-4-ium-1-yl)-3-nitro-phenyl]sulfonylmorpholine CAS Name: 4-[3-nitro-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]phenyl]sulfonylmorpholine IUPAC Name: 4-[4-(4-benzylpiperazin-4-ium-1-yl)-3-nitrophenyl]sulfonylmorpholine Traditional Name: 4-[4-(4-benzylpiperazin-4-ium-1-yl)-3-nitro-phenyl]sulfonylmorpholine Formula: C21H27N4O5S+ MolecularWeight: 447.52788

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C=C(C=C3)S(=O)(=O)N4CCOCC4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C=C(C=C3)S(=O)(=O)N4CCOCC4)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O5S/c26-25(27)21-16-19(31(28,29)24-12-14-30-15-13-24)6-7-20(21)23-10-8-22(9-11-23)17-18-4-2-1-3-5-18/h1-7,16H,8-15,17H2/p+1