(1-butylpyridin-1-ium-4-yl)-[3-(1-butylpyridin-1-ium-4-yl)carbonyl-1H-1,2,4-triazol-5-yl]methanone diiodide

Systemtic Name: (1-butylpyridin-1-ium-4-yl)-[3-(1-butylpyridin-1-ium-4-yl)carbonyl-1H-1,2,4-triazol-5-yl]methanone diiodide Openeye Name: [3-(1-butylpyridin-1-ium-4-carbonyl)-1H-1,2,4-triazol-5-yl]-(1-butylpyridin-1-ium-4-yl)methanone diiodide CAS Name: (1-butyl-4-pyridin-1-iumyl)-[3-[(1-butyl-4-pyridin-1-iumyl)-oxomethyl]-1H-1,2,4-triazol-5-yl]methanone diiodide IUPAC Name: [3-(1-butylpyridin-1-ium-4-carbonyl)-1H-1,2,4-triazol-5-yl]-(1-butylpyridin-1-ium-4-yl)methanone diiodide Traditional Name: [3-(1-butylpyridin-1-ium-4-carbonyl)-1H-1,2,4-triazol-5-yl]-(1-butylpyridin-1-ium-4-yl)methanone diiodide Formula: C22H27I2N5O2 MolecularWeight: 647.29102

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CC=C(C=C1)C(=O)C2=NC(=NN2)C(=O)C3=CC=[N+](C=C3)CCCC.[I-].[I-]

Isomeric SMILES

CCCC[N+]1=CC=C(C=C1)C(=O)C2=NC(=NN2)C(=O)C3=CC=[N+](C=C3)CCCC.[I-].[I-]

InChI

InChI=1S/C22H26N5O2.2HI/c1-3-5-11-26-13-7-17(8-14-26)19(28)21-23-22(25-24-21)20(29)18-9-15-27(16-10-18)12-6-4-2;;/h7-10,13-16H,3-6,11-12H2,1-2H3;2*1H/q+1;;/p-1