4-[[2-methyl-5-nitro-3-(phenylmethyl)imidazol-4-yl]sulfanylmethyl]-2-nitro-phenolate

Systemtic Name: 4-[[2-methyl-5-nitro-3-(phenylmethyl)imidazol-4-yl]sulfanylmethyl]-2-nitro-phenolate Openeye Name: 4-[(3-benzyl-2-methyl-5-nitro-imidazol-4-yl)sulfanylmethyl]-2-nitro-phenolate CAS Name: 4-[[[2-methyl-5-nitro-3-(phenylmethyl)-4-imidazolyl]thio]methyl]-2-nitrophenolate IUPAC Name: 4-[(3-benzyl-2-methyl-5-nitroimidazol-4-yl)sulfanylmethyl]-2-nitrophenolate Traditional Name: 4-[[(3-benzyl-2-methyl-5-nitro-imidazol-4-yl)thio]methyl]-2-nitro-phenolate Formula: C18H15N4O5S- MolecularWeight: 399.4005

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=C(N1CC2=CC=CC=C2)SCC3=CC(=C(C=C3)[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=NC(=C(N1CC2=CC=CC=C2)SCC3=CC(=C(C=C3)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H16N4O5S/c1-12-19-17(22(26)27)18(20(12)10-13-5-3-2-4-6-13)28-11-14-7-8-16(23)15(9-14)21(24)25/h2-9,23H,10-11H2,1H3/p-1