N-[3-(3-methyl-2H-imidazol-1-yl)propyl]-2-nitro-4-phenylmethoxy-aniline; methyl sulfate

Systemtic Name: N-[3-(3-methyl-2H-imidazol-1-yl)propyl]-2-nitro-4-phenylmethoxy-aniline; methyl sulfate Openeye Name: 4-benzyloxy-N-[3-(3-methyl-2H-imidazol-1-yl)propyl]-2-nitro-aniline; methyl sulfate CAS Name: N-[3-(3-methyl-2H-imidazol-1-yl)propyl]-2-nitro-4-phenylmethoxyaniline; methyl sulfate IUPAC Name: N-[3-(3-methyl-2H-imidazol-1-yl)propyl]-2-nitro-4-phenylmethoxyaniline; methyl sulfate Traditional Name: (4-benzoxy-2-nitro-phenyl)-[3-(3-methyl-4-imidazolin-1-yl)propyl]amine; methyl sulfate Formula: C21H27N4O7S- MolecularWeight: 479.52668

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Descriptors Computed from Structure

Canonical SMILES:

CN1CN(C=C1)CCCNC2=C(C=C(C=C2)OCC3=CC=CC=C3)[N+](=O)[O-].COS(=O)(=O)[O-]

Isomeric SMILES

CN1CN(C=C1)CCCNC2=C(C=C(C=C2)OCC3=CC=CC=C3)[N+](=O)[O-].COS(=O)(=O)[O-]

InChI

InChI=1S/C20H24N4O3.CH4O4S/c1-22-12-13-23(16-22)11-5-10-21-19-9-8-18(14-20(19)24(25)26)27-15-17-6-3-2-4-7-17;1-5-6(2,3)4/h2-4,6-9,12-14,21H,5,10-11,15-16H2,1H3;1H3,(H,2,3,4)/p-1