1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium; 2-(4-methylsulfonyl-2-nitro-phenyl)carbonylcyclohexane-1,3-dione; dichloride

Systemtic Name: 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium; 2-(4-methylsulfonyl-2-nitro-phenyl)carbonylcyclohexane-1,3-dione; dichloride Openeye Name: 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium; 2-(4-methylsulfonyl-2-nitro-benzoyl)cyclohexane-1,3-dione; dichloride CAS Name: 1-methyl-4-(1-methyl-4-pyridin-1-iumyl)pyridin-1-ium; 2-[(4-methylsulfonyl-2-nitrophenyl)-oxomethyl]cyclohexane-1,3-dione; dichloride IUPAC Name: 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium; 2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione; dichloride Traditional Name: 2-(4-mesyl-2-nitro-benzoyl)cyclohexane-1,3-quinone; 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium; dichloride Formula: C26H27Cl2N3O7S MolecularWeight: 596.47948

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-].[Cl-].[Cl-]

Isomeric SMILES

C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C.CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-].[Cl-].[Cl-]

InChI

InChI=1S/C14H13NO7S.C12H14N2.2ClH/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h5-7,13H,2-4H2,1H3;3-10H,1-2H3;2*1H/q;+2;;/p-2