N3-methyl-N1-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitro-benzene-1,3-diamine; methyl sulfate

Systemtic Name: N3-methyl-N1-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitro-benzene-1,3-diamine; methyl sulfate Openeye Name: N3-methyl-N1-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitro-benzene-1,3-diamine; methyl sulfate CAS Name: N3-methyl-N1-[3-(3-methyl-1-imidazol-3-iumyl)propyl]-4-nitrobenzene-1,3-diamine; methyl sulfate IUPAC Name: 3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine; methyl sulfate Traditional Name: methyl-[5-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-nitro-phenyl]amine; methyl sulfate Formula: C15H23N5O6S MolecularWeight: 401.43802

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=CC(=C1)NCCCN2C=C[N+](=C2)C)[N+](=O)[O-].COS(=O)(=O)[O-]

Isomeric SMILES

CNC1=C(C=CC(=C1)NCCCN2C=C[N+](=C2)C)[N+](=O)[O-].COS(=O)(=O)[O-]

InChI

InChI=1S/C14H20N5O2.CH4O4S/c1-15-13-10-12(4-5-14(13)19(20)21)16-6-3-7-18-9-8-17(2)11-18;1-5-6(2,3)4/h4-5,8-11,15-16H,3,6-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1