4-(N,N-dimethylcarbamimidoyl)benzoate; zirconium(3+); trichloride

Systemtic Name: 4-(N,N-dimethylcarbamimidoyl)benzoate; zirconium(3+); trichloride Openeye Name: 4-(N,N-dimethylcarbamimidoyl)benzoate; zirconium(3+); trichloride CAS Name: 4-[dimethylamino(imino)methyl]benzoate; zirconium(3+); trichloride IUPAC Name: 4-(N,N-dimethylcarbamimidoyl)benzoate; zirconium(3+); trichloride Traditional Name: 4-(N,N-dimethylamidino)benzoate; zirconium(3+); trichloride Formula: C40H44Cl3N8O8Zr-4 MolecularWeight: 962.40916

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=N)C1=CC=C(C=C1)C(=O)[O-].CN(C)C(=N)C1=CC=C(C=C1)C(=O)[O-].CN(C)C(=N)C1=CC=C(C=C1)C(=O)[O-].CN(C)C(=N)C1=CC=C(C=C1)C(=O)[O-].[Cl-].[Cl-].[Cl-].[Zr+3]

Isomeric SMILES

CN(C)C(=N)C1=CC=C(C=C1)C(=O)[O-].CN(C)C(=N)C1=CC=C(C=C1)C(=O)[O-].CN(C)C(=N)C1=CC=C(C=C1)C(=O)[O-].CN(C)C(=N)C1=CC=C(C=C1)C(=O)[O-].[Cl-].[Cl-].[Cl-].[Zr+3]

InChI

InChI=1S/4C10H12N2O2.3ClH.Zr/c4*1-12(2)9(11)7-3-5-8(6-4-7)10(13)14;;;;/h4*3-6,11H,1-2H3,(H,13,14);3*1H;/q;;;;;;;+3/p-7