1-[(2-methoxy-5-methyl-phenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium

Systemtic Name: 1-[(2-methoxy-5-methyl-phenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium Openeye Name: 1-[(2-methoxy-5-methyl-phenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium CAS Name: 1-[(2-methoxy-5-methylphenyl)methyl]-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium IUPAC Name: 1-[(2-methoxy-5-methylphenyl)methyl]-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium Traditional Name: 1-(4-mesyl-2-nitro-phenyl)-4-(2-methoxy-5-methyl-benzyl)piperazin-4-ium Formula: C20H26N3O5S+ MolecularWeight: 420.50254

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O5S/c1-15-4-7-20(28-2)16(12-15)14-21-8-10-22(11-9-21)18-6-5-17(29(3,26)27)13-19(18)23(24)25/h4-7,12-13H,8-11,14H2,1-3H3/p+1