[1-[[4-(3-methylbutanoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-4-ylidene]methyl-oxidanylidene-azanium diiodide dihydrate

Systemtic Name: [1-[[4-(3-methylbutanoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-4-ylidene]methyl-oxidanylidene-azanium diiodide dihydrate Openeye Name: [1-[[4-(3-methylbutanoyl)pyridin-1-ium-1-yl]methoxymethyl]-4-pyridylidene]methyl-oxo-ammonium diiodide dihydrate CAS Name: [1-[[4-(3-methyl-1-oxobutyl)-1-pyridin-1-iumyl]methoxymethyl]-4-pyridinylidene]methyl-oxoammonium diiodide dihydrate IUPAC Name: [1-[[4-(3-methylbutanoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-4-ylidene]methyl-oxoazanium diiodide dihydrate Traditional Name: [1-[(4-isovalerylpyridin-1-ium-1-yl)methoxymethyl]-4-pyridylidene]methyl-keto-ammonium diiodide dihydrate Formula: C18H27I2N3O5 MolecularWeight: 619.23302

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)C1=CC=[N+](C=C1)COCN2C=CC(=C[NH+]=O)C=C2.O.O.[I-].[I-]

Isomeric SMILES

CC(C)CC(=O)C1=CC=[N+](C=C1)COCN2C=CC(=C[NH+]=O)C=C2.O.O.[I-].[I-]

InChI

InChI=1S/C18H22N3O3.2HI.2H2O/c1-15(2)11-18(22)17-5-9-21(10-6-17)14-24-13-20-7-3-16(4-8-20)12-19-23;;;;/h3-10,12,15H,11,13-14H2,1-2H3;2*1H;2*1H2/q+1;;;;/p-1