1-(2-methyl-5-nitro-phenyl)sulfonyl-4-(3-phenylpropyl)piperazin-4-ium

Systemtic Name: 1-(2-methyl-5-nitro-phenyl)sulfonyl-4-(3-phenylpropyl)piperazin-4-ium Openeye Name: 1-(2-methyl-5-nitro-phenyl)sulfonyl-4-(3-phenylpropyl)piperazin-4-ium CAS Name: 1-(2-methyl-5-nitrophenyl)sulfonyl-4-(3-phenylpropyl)piperazin-4-ium IUPAC Name: 1-(2-methyl-5-nitrophenyl)sulfonyl-4-(3-phenylpropyl)piperazin-4-ium Traditional Name: 1-(2-methyl-5-nitro-phenyl)sulfonyl-4-(3-phenylpropyl)piperazin-4-ium Formula: C20H26N3O4S+ MolecularWeight: 404.50314

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CC[NH+](CC2)CCCC3=CC=CC=C3

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CC[NH+](CC2)CCCC3=CC=CC=C3

InChI

InChI=1S/C20H25N3O4S/c1-17-9-10-19(23(24)25)16-20(17)28(26,27)22-14-12-21(13-15-22)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,16H,5,8,11-15H2,1H3/p+1