5-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-N-methyl-2-nitro-aniline; methyl sulfate

Systemtic Name: 5-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-N-methyl-2-nitro-aniline; methyl sulfate Openeye Name: 5-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-N-methyl-2-nitro-aniline; methyl sulfate CAS Name: 5-[(1,3-dimethyl-2-imidazol-1-iumyl)thio]-N-methyl-2-nitroaniline; methyl sulfate IUPAC Name: 5-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-N-methyl-2-nitroaniline; methyl sulfate Traditional Name: [5-[(1,3-dimethylimidazol-1-ium-2-yl)thio]-2-nitro-phenyl]-methyl-amine; methyl sulfate Formula: C13H18N4O6S2 MolecularWeight: 390.43522

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=CC(=C1)SC2=[N+](C=CN2C)C)[N+](=O)[O-].COS(=O)(=O)[O-]

Isomeric SMILES

CNC1=C(C=CC(=C1)SC2=[N+](C=CN2C)C)[N+](=O)[O-].COS(=O)(=O)[O-]

InChI

InChI=1S/C12H15N4O2S.CH4O4S/c1-13-10-8-9(4-5-11(10)16(17)18)19-12-14(2)6-7-15(12)3;1-5-6(2,3)4/h4-8,13H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1