tricopper 5-azanyl-2-[(3-methoxy-2-oxidanidyl-phenyl)methylideneamino]-5-oxidanylidene-pentanoate diethanoate dihydrate

Systemtic Name: tricopper 5-azanyl-2-[(3-methoxy-2-oxidanidyl-phenyl)methylideneamino]-5-oxidanylidene-pentanoate diethanoate dihydrate Openeye Name: tricopper 5-amino-2-[(3-methoxy-2-oxido-phenyl)methyleneamino]-5-oxo-pentanoate diacetate dihydrate CAS Name: tricopper 5-amino-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-5-oxopentanoate diacetate dihydrate IUPAC Name: tricopper 5-amino-2-[(3-methoxy-2-oxidophenyl)methylideneamino]-5-oxopentanoate diacetate dihydrate Traditional Name: tricupric 5-amino-5-keto-2-[(3-methoxy-2-oxido-benzylidene)amino]valerate diacetate dihydrate Formula: C30H38Cu3N4O16 MolecularWeight: 901.27792

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].CC(=O)[O-].COC1=CC=CC(=C1[O-])C=NC(CCC(=O)N)C(=O)[O-].COC1=CC=CC(=C1[O-])C=NC(CCC(=O)N)C(=O)[O-].O.O.[Cu+2].[Cu+2].[Cu+2]

Isomeric SMILES

CC(=O)[O-].CC(=O)[O-].COC1=CC=CC(=C1[O-])C=NC(CCC(=O)N)C(=O)[O-].COC1=CC=CC(=C1[O-])C=NC(CCC(=O)N)C(=O)[O-].O.O.[Cu+2].[Cu+2].[Cu+2]

InChI

InChI=1S/2C13H16N2O5.2C2H4O2.3Cu.2H2O/c2*1-20-10-4-2-3-8(12(10)17)7-15-9(13(18)19)5-6-11(14)16;2*1-2(3)4;;;;;/h2*2-4,7,9,17H,5-6H2,1H3,(H2,14,16)(H,18,19);2*1H3,(H,3,4);;;;2*1H2/q;;;;3*+2;;/p-6