dialuminum; 2-acetyloxy-3-ethanoyl-benzoate; 2,5-bis(azanyl)-5-oxidanylidene-pentanoate; dihydrate

Systemtic Name: dialuminum; 2-acetyloxy-3-ethanoyl-benzoate; 2,5-bis(azanyl)-5-oxidanylidene-pentanoate; dihydrate Openeye Name: dialuminum; 2-acetoxy-3-acetyl-benzoate; 2,5-diamino-5-oxo-pentanoate; dihydrate CAS Name: dialuminum; 3-acetyl-2-acetyloxybenzoate; 2,5-diamino-5-oxopentanoate; dihydrate IUPAC Name: dialuminum; 3-acetyl-2-acetyloxybenzoate; 2,5-diamino-5-oxopentanoate; dihydrate Traditional Name: dialuminum; 2-acetoxy-3-acetyl-benzoate; 2,5-diamino-5-keto-valerate; dihydrate Formula: C48H58Al2N6O26 MolecularWeight: 1188.961796

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=C(C(=CC=C1)C(=O)[O-])OC(=O)C.CC(=O)C1=C(C(=CC=C1)C(=O)[O-])OC(=O)C.CC(=O)C1=C(C(=CC=C1)C(=O)[O-])OC(=O)C.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)C1=C(C(=CC=C1)C(=O)[O-])OC(=O)C.CC(=O)C1=C(C(=CC=C1)C(=O)[O-])OC(=O)C.CC(=O)C1=C(C(=CC=C1)C(=O)[O-])OC(=O)C.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/3C11H10O5.3C5H10N2O3.2Al.2H2O/c3*1-6(12)8-4-3-5-9(11(14)15)10(8)16-7(2)13;3*6-3(5(9)10)1-2-4(7)8;;;;/h3*3-5H,1-2H3,(H,14,15);3*3H,1-2,6H2,(H2,7,8)(H,9,10);;;2*1H2/q;;;;;;2*+3;;/p-6