1-[2-(3-methylphenoxy)ethyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium

Systemtic Name: 1-[2-(3-methylphenoxy)ethyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium Openeye Name: 1-[2-(3-methylphenoxy)ethyl]-4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium CAS Name: 1-[2-(3-methylphenoxy)ethyl]-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium IUPAC Name: 1-[2-(3-methylphenoxy)ethyl]-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium Traditional Name: 1-(4-mesyl-2-nitro-phenyl)-4-[2-(3-methylphenoxy)ethyl]piperazin-4-ium Formula: C20H26N3O5S+ MolecularWeight: 420.50254

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O5S/c1-16-4-3-5-17(14-16)28-13-12-21-8-10-22(11-9-21)19-7-6-18(29(2,26)27)15-20(19)23(24)25/h3-7,14-15H,8-13H2,1-2H3/p+1