2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloranyl-1-methyl-3-nitro-6-oxidanylidene-3H-pyridazin-1-ium-4-yl)ethanenitrile

Systemtic Name: 2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloranyl-1-methyl-3-nitro-6-oxidanylidene-3H-pyridazin-1-ium-4-yl)ethanenitrile Openeye Name: 2-[4-(1-adamantyl)thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxo-3H-pyridazin-1-ium-4-yl)acetonitrile CAS Name: 2-[4-(1-adamantyl)-2-thiazolyl]-2-(5-chloro-1-methyl-3-nitro-6-oxo-3H-pyridazin-1-ium-4-yl)acetonitrile IUPAC Name: 2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(5-chloro-1-methyl-3-nitro-6-oxo-3H-pyridazin-1-ium-4-yl)acetonitrile Traditional Name: 2-[4-(1-adamantyl)thiazol-2-yl]-2-(5-chloro-6-keto-1-methyl-3-nitro-3H-pyridazin-1-ium-4-yl)acetonitrile Formula: C20H21ClN5O3S+ MolecularWeight: 446.93044

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=NC(C(=C(C1=O)Cl)C(C#N)C2=NC(=CS2)C34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

Isomeric SMILES

C[N+]1=NC(C(=C(C1=O)Cl)C(C#N)C2=NC(=CS2)C34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

InChI

InChI=1S/C20H21ClN5O3S/c1-25-19(27)16(21)15(17(24-25)26(28)29)13(8-22)18-23-14(9-30-18)20-5-10-2-11(6-20)4-12(3-10)7-20/h9-13,17H,2-7H2,1H3/q+1