1-[[4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium-1-yl]methyl]-3-propyl-imidazole-2-thione

Systemtic Name: 1-[[4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium-1-yl]methyl]-3-propyl-imidazole-2-thione Openeye Name: 1-[[4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-ium-1-yl]methyl]-3-propyl-imidazole-2-thione CAS Name: 1-[[4-(4-methylsulfonyl-2-nitrophenyl)-1-piperazin-1-iumyl]methyl]-3-propyl-2-imidazolethione IUPAC Name: 1-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium-1-yl]methyl]-3-propylimidazole-2-thione Traditional Name: 1-[[4-(4-mesyl-2-nitro-phenyl)piperazin-1-ium-1-yl]methyl]-3-propyl-4-imidazoline-2-thione Formula: C18H26N5O4S2+ MolecularWeight: 440.56014

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C=CN(C1=S)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CCCN1C=CN(C1=S)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C18H25N5O4S2/c1-3-6-21-11-12-22(18(21)28)14-19-7-9-20(10-8-19)16-5-4-15(29(2,26)27)13-17(16)23(24)25/h4-5,11-13H,3,6-10,14H2,1-2H3/p+1