calcium (4E)-4-[(4-chloranyl-5-methyl-2-sulfo-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-2-carboxylate

Systemtic Name: calcium (4E)-4-[(4-chloranyl-5-methyl-2-sulfo-phenyl)hydrazinylidene]-3-oxidanylidene-naphthalene-2-carboxylate Openeye Name: calcium (4E)-4-[(4-chloro-5-methyl-2-sulfo-phenyl)hydrazono]-3-oxo-naphthalene-2-carboxylate CAS Name: calcium (4E)-4-[(4-chloro-5-methyl-2-sulfophenyl)hydrazinylidene]-3-oxo-2-naphthalenecarboxylate IUPAC Name: calcium (4E)-4-[(4-chloro-5-methyl-2-sulfophenyl)hydrazinylidene]-3-oxonaphthalene-2-carboxylate Traditional Name: calcium (4E)-4-[(4-chloro-5-methyl-2-sulfo-phenyl)hydrazono]-3-keto-2-naphthoate Formula: C36H24CaCl2N4O12S2 MolecularWeight: 879.70936

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1Cl)S(=O)(=O)O)NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)[O-].CC1=CC(=C(C=C1Cl)S(=O)(=O)O)NN=C2C3=CC=CC=C3C=C(C2=O)C(=O)[O-].[Ca+2]

Isomeric SMILES

CC1=CC(=C(C=C1Cl)S(=O)(=O)O)N/N=C\2/C(=O)C(=CC3=CC=CC=C23)C(=O)[O-].CC1=CC(=C(C=C1Cl)S(=O)(=O)O)N/N=C\2/C(=O)C(=CC3=CC=CC=C23)C(=O)[O-].[Ca+2]

InChI

InChI=1S/2C18H13ClN2O6S.Ca/c2*1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2*2-8,20H,1H3,(H,23,24)(H,25,26,27);/q;;+2/p-2/b2*21-16+;