4-(furan-2-yl)-1,2-dimethyl-3,5-dinitro-6-phenyl-pyridin-1-ium; methyl sulfate

Systemtic Name: 4-(furan-2-yl)-1,2-dimethyl-3,5-dinitro-6-phenyl-pyridin-1-ium; methyl sulfate Openeye Name: 4-(2-furyl)-1,2-dimethyl-3,5-dinitro-6-phenyl-pyridin-1-ium; methyl sulfate CAS Name: 4-(2-furanyl)-1,2-dimethyl-3,5-dinitro-6-phenylpyridin-1-ium; methyl sulfate IUPAC Name: 4-(furan-2-yl)-1,2-dimethyl-3,5-dinitro-6-phenylpyridin-1-ium; methyl sulfate Traditional Name: 4-(2-furyl)-1,2-dimethyl-3,5-dinitro-6-phenyl-pyridin-1-ium; methyl sulfate Formula: C18H17N3O9S MolecularWeight: 451.40728

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C(=[N+]1C)C2=CC=CC=C2)[N+](=O)[O-])C3=CC=CO3)[N+](=O)[O-].COS(=O)(=O)[O-]

Isomeric SMILES

CC1=C(C(=C(C(=[N+]1C)C2=CC=CC=C2)[N+](=O)[O-])C3=CC=CO3)[N+](=O)[O-].COS(=O)(=O)[O-]

InChI

InChI=1S/C17H14N3O5.CH4O4S/c1-11-15(19(21)22)14(13-9-6-10-25-13)17(20(23)24)16(18(11)2)12-7-4-3-5-8-12;1-5-6(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1