disodium 2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoate trihydrate

Systemtic Name: disodium 2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoate trihydrate Openeye Name: disodium 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate trihydrate CAS Name: disodium 2-[2-amino-3-[(4-bromophenyl)-oxomethyl]phenyl]acetate trihydrate IUPAC Name: disodium 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate trihydrate Traditional Name: disodium 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate trihydrate Formula: C30H28Br2N2Na2O9 MolecularWeight: 766.33886

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1)CC(=O)[O-])N)C(=O)C2=CC=C(C=C2)Br.C1=CC(=C(C(=C1)CC(=O)[O-])N)C(=O)C2=CC=C(C=C2)Br.O.O.O.[Na+].[Na+]

Isomeric SMILES

C1=CC(=C(C(=C1)CC(=O)[O-])N)C(=O)C2=CC=C(C=C2)Br.C1=CC(=C(C(=C1)CC(=O)[O-])N)C(=O)C2=CC=C(C=C2)Br.O.O.O.[Na+].[Na+]

InChI

InChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2