dicalcium 4-azanyl-2-oxidanidyl-benzoate heptahydrate

Systemtic Name: dicalcium 4-azanyl-2-oxidanidyl-benzoate heptahydrate Openeye Name: dicalcium 4-amino-2-oxido-benzoate heptahydrate CAS Name: dicalcium 4-amino-2-oxidobenzoate heptahydrate IUPAC Name: dicalcium 4-amino-2-oxidobenzoate heptahydrate Traditional Name: dicalcium 4-amino-2-oxido-benzoate heptahydrate Formula: C14H24Ca2N2O13 MolecularWeight: 508.50196

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1N)[O-])C(=O)[O-].C1=CC(=C(C=C1N)[O-])C(=O)[O-].O.O.O.O.O.O.O.[Ca+2].[Ca+2]

Isomeric SMILES

C1=CC(=C(C=C1N)[O-])C(=O)[O-].C1=CC(=C(C=C1N)[O-])C(=O)[O-].O.O.O.O.O.O.O.[Ca+2].[Ca+2]

InChI

InChI=1S/2C7H7NO3.2Ca.7H2O/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;;;;;;;/h2*1-3,9H,8H2,(H,10,11);;;7*1H2/q;;2*+2;;;;;;;/p-4