3,7-bis-(4-methylphenyl)sulfonyl-5-nitro-3,7-diaza-1-azoniabicyclo[3.3.1]nonane

Systemtic Name: 3,7-bis-(4-methylphenyl)sulfonyl-5-nitro-3,7-diaza-1-azoniabicyclo[3.3.1]nonane Openeye Name: 5-nitro-3,7-bis(p-tolylsulfonyl)-3,7-diaza-1-azoniabicyclo[3.3.1]nonane CAS Name: 3,7-bis-(4-methylphenyl)sulfonyl-5-nitro-3,7-diaza-1-azoniabicyclo[3.3.1]nonane IUPAC Name: 3,7-bis-(4-methylphenyl)sulfonyl-5-nitro-3,7-diaza-1-azoniabicyclo[3.3.1]nonane Traditional Name: 5-nitro-3,7-ditosyl-3,7-diaza-1-azoniabicyclo[3.3.1]nonane Formula: C20H25N4O6S2+ MolecularWeight: 481.5657

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C[NH+](C2)CN(C3)S(=O)(=O)C4=CC=C(C=C4)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C[NH+](C2)CN(C3)S(=O)(=O)C4=CC=C(C=C4)C)[N+](=O)[O-]

InChI

InChI=1S/C20H24N4O6S2/c1-16-3-7-18(8-4-16)31(27,28)22-12-20(24(25)26)11-21(14-22)15-23(13-20)32(29,30)19-9-5-17(2)6-10-19/h3-10H,11-15H2,1-2H3/p+1