4-methoxy-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-2-nitro-aniline; methyl sulfate

Systemtic Name: 4-methoxy-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-2-nitro-aniline; methyl sulfate Openeye Name: 4-methoxy-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-2-nitro-aniline; methyl sulfate CAS Name: 4-methoxy-N-[3-(3-methyl-1-imidazol-3-iumyl)propyl]-2-nitroaniline; methyl sulfate IUPAC Name: 4-methoxy-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-2-nitroaniline; methyl sulfate Traditional Name: (4-methoxy-2-nitro-phenyl)-[3-(3-methylimidazol-3-ium-1-yl)propyl]amine; methyl sulfate Formula: C15H22N4O7S MolecularWeight: 402.42278

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H19N4O3.CH4O4S/c1-16-8-9-17(11-16)7-3-6-15-13-5-4-12(21-2)10-14(13)18(19)20;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