indium(3+); 2-nitro-3-phenyl-propane-1,2-diamine; dodecaethanoate

Systemtic Name: indium(3+); 2-nitro-3-phenyl-propane-1,2-diamine; dodecaethanoate Openeye Name: indium(3+); 2-nitro-3-phenyl-propane-1,2-diamine; dodecaacetate CAS Name: indium(3+); 2-nitro-3-phenylpropane-1,2-diamine; dodecaacetate IUPAC Name: indium(3+); 2-nitro-3-phenylpropane-1,2-diamine; dodecaacetate Traditional Name: [1-(aminomethyl)-1-nitro-2-phenyl-ethyl]amine; indium(3+); dodecaacetate Formula: C51H75In4N9O30 MolecularWeight: 1753.4555

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/3C9H13N3O2.12C2H4O2.4In/c3*10-7-9(11,12(13)14)6-8-4-2-1-3-5-8;12*1-2(3)4;;;;/h3*1-5H,6-7,10-11H2;12*1H3,(H,3,4);;;;/q;;;;;;;;;;;;;;;4*+3/p-12