trisodium ethane-1,2-diamine dodecaethanoate dihydrate

Systemtic Name: trisodium ethane-1,2-diamine dodecaethanoate dihydrate Openeye Name: trisodium ethane-1,2-diamine dodecaacetate dihydrate CAS Name: trisodium ethane-1,2-diamine dodecaacetate dihydrate IUPAC Name: trisodium ethane-1,2-diamine dodecaacetate dihydrate Traditional Name: trisodium 2-aminoethylamine dodecaacetate dihydrate Formula: C30H64N6Na3O26-9 MolecularWeight: 993.82307

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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-].C(CN)N.C(CN)N.C(CN)N.O.O.[Na+].[Na+].[Na+]

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-].C(CN)N.C(CN)N.C(CN)N.O.O.[Na+].[Na+].[Na+]

InChI

InChI=1S/3C2H8N2.12C2H4O2.3Na.2H2O/c3*3-1-2-4;12*1-2(3)4;;;;;/h3*1-4H2;12*1H3,(H,3,4);;;;2*1H2/q;;;;;;;;;;;;;;;3*+1;;/p-12