1-butyl-1-(4-iodophenyl)-6-methyl-4-oxidanylidene-pyridazin-1-ium-3-carboxylic acid

Systemtic Name: 1-butyl-1-(4-iodophenyl)-6-methyl-4-oxidanylidene-pyridazin-1-ium-3-carboxylic acid Openeye Name: 1-butyl-1-(4-iodophenyl)-6-methyl-4-oxo-pyridazin-1-ium-3-carboxylic acid CAS Name: 1-butyl-1-(4-iodophenyl)-6-methyl-4-oxo-3-pyridazin-1-iumcarboxylic acid IUPAC Name: 1-butyl-1-(4-iodophenyl)-6-methyl-4-oxopyridazin-1-ium-3-carboxylic acid Traditional Name: 1-butyl-1-(4-iodophenyl)-4-keto-6-methyl-pyridazin-1-ium-3-carboxylic acid Formula: C16H18IN2O3+ MolecularWeight: 413.23019

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(C(=CC(=O)C(=N1)C(=O)O)C)C2=CC=C(C=C2)I

Isomeric SMILES

CCCC[N+]1(C(=CC(=O)C(=N1)C(=O)O)C)C2=CC=C(C=C2)I

InChI

InChI=1S/C16H17IN2O3/c1-3-4-9-19(13-7-5-12(17)6-8-13)11(2)10-14(20)15(18-19)16(21)22/h5-8,10H,3-4,9H2,1-2H3/p+1