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

Systemtic Name: 1-[(3,5-dimethylphenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium Openeye Name: 1-[(3,5-dimethylphenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium CAS Name: 1-[(3,5-dimethylphenyl)methyl]-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium IUPAC Name: 1-[(3,5-dimethylphenyl)methyl]-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium Traditional Name: 1-(3,5-dimethylbenzyl)-4-(4-mesyl-2-nitro-phenyl)piperazin-1-ium Formula: C20H26N3O4S+ MolecularWeight: 404.50314

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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