3-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitro-aniline; methyl sulfate

Systemtic Name: 3-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitro-aniline; methyl sulfate Openeye Name: 3-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitro-aniline; methyl sulfate CAS Name: 3-methyl-N-[3-(3-methyl-1-imidazol-3-iumyl)propyl]-4-nitroaniline; methyl sulfate IUPAC Name: 3-methyl-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitroaniline; methyl sulfate Traditional Name: 3-(3-methylimidazol-3-ium-1-yl)propyl-(3-methyl-4-nitro-phenyl)amine; methyl sulfate Formula: C15H22N4O6S MolecularWeight: 386.42338

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NCCCN2C=C[N+](=C2)C)[N+](=O)[O-].COS(=O)(=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)NCCCN2C=C[N+](=C2)C)[N+](=O)[O-].COS(=O)(=O)[O-]

InChI

InChI=1S/C14H19N4O2.CH4O4S/c1-12-10-13(4-5-14(12)18(19)20)15-6-3-7-17-9-8-16(2)11-17;1-5-6(2,3)4/h4-5,8-11,15H,3,6-7H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1