dialuminum; 2-acetyloxybenzoate; 2,5-bis(azanyl)-5-oxidanylidene-pentanoate; dihydrate

Systemtic Name: dialuminum; 2-acetyloxybenzoate; 2,5-bis(azanyl)-5-oxidanylidene-pentanoate; dihydrate Openeye Name: dialuminum; 2-acetoxybenzoate; 2,5-diamino-5-oxo-pentanoate; dihydrate CAS Name: dialuminum; 2-acetyloxybenzoate; 2,5-diamino-5-oxopentanoate; dihydrate IUPAC Name: dialuminum; 2-acetyloxybenzoate; 2,5-diamino-5-oxopentanoate; dihydrate Traditional Name: dialuminum; 2-acetoxybenzoate; 2,5-diamino-5-keto-valerate; dihydrate Formula: C42H52Al2N6O23 MolecularWeight: 1062.851756

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(CC(=O)N)C(C(=O)[O-])N.C(CC(=O)N)C(C(=O)[O-])N.C(CC(=O)N)C(C(=O)[O-])N.O.O.[Al+3].[Al+3]

Isomeric SMILES

CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].CC(=O)OC1=CC=CC=C1C(=O)[O-].C(CC(=O)N)C(C(=O)[O-])N.C(CC(=O)N)C(C(=O)[O-])N.C(CC(=O)N)C(C(=O)[O-])N.O.O.[Al+3].[Al+3]

InChI

InChI=1S/3C9H8O4.3C5H10N2O3.2Al.2H2O/c3*1-6(10)13-8-5-3-2-4-7(8)9(11)12;3*6-3(5(9)10)1-2-4(7)8;;;;/h3*2-5H,1H3,(H,11,12);3*3H,1-2,6H2,(H2,7,8)(H,9,10);;;2*1H2/q;;;;;;2*+3;;/p-6