1-methyl-4-[3-nitro-4-(2,3,5-trimethylphenoxy)phenyl]sulfonyl-piperazin-1-ium

Systemtic Name: 1-methyl-4-[3-nitro-4-(2,3,5-trimethylphenoxy)phenyl]sulfonyl-piperazin-1-ium Openeye Name: 1-methyl-4-[3-nitro-4-(2,3,5-trimethylphenoxy)phenyl]sulfonyl-piperazin-1-ium CAS Name: 1-methyl-4-[3-nitro-4-(2,3,5-trimethylphenoxy)phenyl]sulfonylpiperazin-1-ium IUPAC Name: 1-methyl-4-[3-nitro-4-(2,3,5-trimethylphenoxy)phenyl]sulfonylpiperazin-1-ium Traditional Name: 1-methyl-4-[3-nitro-4-(2,3,5-trimethylphenoxy)phenyl]sulfonyl-piperazin-1-ium Formula: C20H26N3O5S+ MolecularWeight: 420.50254

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-])C)C

Isomeric SMILES

CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-])C)C

InChI

InChI=1S/C20H25N3O5S/c1-14-11-15(2)16(3)20(12-14)28-19-6-5-17(13-18(19)23(24)25)29(26,27)22-9-7-21(4)8-10-22/h5-6,11-13H,7-10H2,1-4H3/p+1