2-azaniumylethanoate; ethanol; lanthanum(3+); 1,10-phenanthroline-1,10-diide; dihydrate

Systemtic Name: 2-azaniumylethanoate; ethanol; lanthanum(3+); 1,10-phenanthroline-1,10-diide; dihydrate Openeye Name: 2-azaniumylacetate; ethanol; lanthanum(3+); 1,10-phenanthroline-1,10-diide; dihydrate CAS Name: 2-ammonioacetate; ethanol; lanthanum(3+); 1,10-phenanthroline-1,10-diide; dihydrate IUPAC Name: 2-azaniumylacetate; ethanol; lanthanum(3+); 1,10-phenanthroline-1,10-diide; dihydrate Traditional Name: 2-ammonioacetate; ethanol; lanthanum(3+); 1,10-phenanthroline-1,10-diide; dihydrate Formula: C30H36LaN6O7- MolecularWeight: 731.54834

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCO.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.C(C(=O)[O-])[NH3+].C(C(=O)[O-])[NH3+].O.O.[La+3]

Isomeric SMILES

CCO.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.C(C(=O)[O-])[NH3+].C(C(=O)[O-])[NH3+].O.O.[La+3]

InChI

InChI=1S/2C12H8N2.2C2H5NO2.C2H6O.La.2H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*3-1-2(4)5;1-2-3;;;/h2*1-8H;2*1,3H2,(H,4,5);3H,2H2,1H3;;2*1H2/q2*-2;;;;+3;;