1-(4-methylsulfonyl-2-nitro-phenyl)-4-(3-phenoxypropyl)piperazin-4-ium

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

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CCCOC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CCCOC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H25N3O5S/c1-29(26,27)18-8-9-19(20(16-18)23(24)25)22-13-11-21(12-14-22)10-5-15-28-17-6-3-2-4-7-17/h2-4,6-9,16H,5,10-15H2,1H3/p+1