2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-5-nitro-benzenecarbonitrile; methyl sulfate

Systemtic Name: 2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-5-nitro-benzenecarbonitrile; methyl sulfate Openeye Name: 2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-5-nitro-benzonitrile; methyl sulfate CAS Name: 2-[3-(3-methyl-1-imidazol-3-iumyl)propylamino]-5-nitrobenzonitrile; methyl sulfate IUPAC Name: 2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-5-nitrobenzonitrile; methyl sulfate Traditional Name: 2-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-5-nitro-benzonitrile; methyl sulfate Formula: C15H19N5O6S MolecularWeight: 397.40626

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CN(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C#N.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=CN(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C#N.COS(=O)(=O)[O-]

InChI

InChI=1S/C14H16N5O2.CH4O4S/c1-17-7-8-18(11-17)6-2-5-16-14-4-3-13(19(20)21)9-12(14)10-15;1-5-6(2,3)4/h3-4,7-9,11,16H,2,5-6H2,1H3;1H3,(H,2,3,4)/q+1;/p-1