calcium 2-(4-methyl-5-oxidanylidene-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate

Systemtic Name: calcium 2-(4-methyl-5-oxidanylidene-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate Openeye Name: calcium 2-(4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylate CAS Name: calcium 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-3-pyridinecarboxylate IUPAC Name: calcium 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylate Traditional Name: calcium 2-(4-isopropyl-5-keto-4-methyl-2-imidazolin-2-yl)nicotinate Formula: C26H28CaN6O6 MolecularWeight: 560.61512

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)[O-])C.CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)[O-])C.[Ca+2]

Isomeric SMILES

CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)[O-])C.CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)[O-])C.[Ca+2]

InChI

InChI=1S/2C13H15N3O3.Ca/c2*1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9;/h2*4-7H,1-3H3,(H,17,18)(H,15,16,19);/q;;+2/p-2