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

Systemtic Name: 1-[4-(3,5-dimethylphenoxy)-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium Openeye Name: 1-[4-(3,5-dimethylphenoxy)-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium CAS Name: 1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazin-4-ium IUPAC Name: 1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazin-4-ium Traditional Name: 1-[4-(3,5-dimethylphenoxy)-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium Formula: C19H24N3O5S+ MolecularWeight: 406.47596

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H23N3O5S/c1-14-10-15(2)12-16(11-14)27-19-5-4-17(13-18(19)22(23)24)28(25,26)21-8-6-20(3)7-9-21/h4-5,10-13H,6-9H2,1-3H3/p+1