4-(4-chloranylphenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxidanylidene-butanenitrile; naphthalene-1,5-disulfonic acid

Systemtic Name: 4-(4-chloranylphenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxidanylidene-butanenitrile; naphthalene-1,5-disulfonic acid Openeye Name: 4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxo-butanenitrile; naphthalene-1,5-disulfonic acid CAS Name: 4-(4-chlorophenoxy)-4-(1-imidazolyl)-2,2-dimethyl-3-oxobutanenitrile; naphthalene-1,5-disulfonic acid IUPAC Name: 4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanenitrile; naphthalene-1,5-disulfonic acid Traditional Name: 4-(4-chlorophenoxy)-4-imidazol-1-yl-3-keto-2,2-dimethyl-butyronitrile; naphthalene-1,5-disulfonic acid Formula: C25H22ClN3O8S2 MolecularWeight: 592.04048

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#N)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O

Isomeric SMILES

CC(C)(C#N)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O

InChI

InChI=1S/C15H14ClN3O2.C10H8O6S2/c1-15(2,9-17)13(20)14(19-8-7-18-10-19)21-12-5-3-11(16)4-6-12;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h3-8,10,14H,1-2H3;1-6H,(H,11,12,13)(H,14,15,16)