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

Systemtic Name: 1-[(2,5-dimethylphenyl)methyl]-4-(2-methyl-5-nitro-phenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-[(2,5-dimethylphenyl)methyl]-4-(2-methyl-5-nitro-phenyl)sulfonyl-piperazin-1-ium CAS Name: 1-[(2,5-dimethylphenyl)methyl]-4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-[(2,5-dimethylphenyl)methyl]-4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(2,5-dimethylbenzyl)-4-(2-methyl-5-nitro-phenyl)sulfonyl-piperazin-1-ium Formula: C20H26N3O4S+ MolecularWeight: 404.50314

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)S(=O)(=O)C3=C(C=CC(=C3)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)S(=O)(=O)C3=C(C=CC(=C3)[N+](=O)[O-])C

InChI

InChI=1S/C20H25N3O4S/c1-15-4-5-16(2)18(12-15)14-21-8-10-22(11-9-21)28(26,27)20-13-19(23(24)25)7-6-17(20)3/h4-7,12-13H,8-11,14H2,1-3H3/p+1