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

Systemtic Name: disodium 2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoate hydrate Openeye Name: disodium 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate hydrate CAS Name: disodium 2-[2-amino-3-[(4-bromophenyl)-oxomethyl]phenyl]acetate hydrate IUPAC Name: disodium 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate hydrate Traditional Name: disodium 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetate hydrate Formula: C30H24Br2N2Na2O7 MolecularWeight: 730.3083

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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.[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.[Na+].[Na+]

InChI

InChI=1S/2C15H12BrNO3.2Na.H2O/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);;;1H2/q;;2*+1;/p-2