N'-(2-azanylethyl)ethane-1,2-diamine; ethoxymethylbenzene; gadolinium(3+); pentadecaethanoate

Systemtic Name: N'-(2-azanylethyl)ethane-1,2-diamine; ethoxymethylbenzene; gadolinium(3+); pentadecaethanoate Openeye Name: N'-(2-aminoethyl)ethane-1,2-diamine; ethoxymethylbenzene; gadolinium(3+); pentadecaacetate CAS Name: N'-(2-aminoethyl)ethane-1,2-diamine; ethoxymethylbenzene; gadolinium(3+); pentadecaacetate IUPAC Name: N'-(2-aminoethyl)ethane-1,2-diamine; ethoxymethylbenzene; gadolinium(3+); pentadecaacetate Traditional Name: bis(2-aminoethyl)amine; ethoxymethylbenzene; gadolinium(3+); pentadecaacetate Formula: C51H95Gd5N9O31- MolecularWeight: 2116.5917

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Descriptors Computed from Structure

Canonical SMILES:

CCO[CH-]C1=CC=CC=C1.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-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].C(CNCCN)N.C(CNCCN)N.C(CNCCN)N.[Gd+3].[Gd+3].[Gd+3].[Gd+3].[Gd+3]

Isomeric SMILES

CCO[CH-]C1=CC=CC=C1.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-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].C(CNCCN)N.C(CNCCN)N.C(CNCCN)N.[Gd+3].[Gd+3].[Gd+3].[Gd+3].[Gd+3]

InChI

InChI=1S/C9H11O.3C4H13N3.15C2H4O2.5Gd/c1-2-10-8-9-6-4-3-5-7-9;3*5-1-3-7-4-2-6;15*1-2(3)4;;;;;/h3-8H,2H2,1H3;3*7H,1-6H2;15*1H3,(H,3,4);;;;;/q-1;;;;;;;;;;;;;;;;;;;5*+3/p-15