tetrasodium 4-[1,2,2-tris(4-carboxyphenyl)ethyl]benzoic acid

Systemtic Name: tetrasodium 4-[1,2,2-tris(4-carboxyphenyl)ethyl]benzoic acid Openeye Name: tetrasodium 4-[1,2,2-tris(4-carboxyphenyl)ethyl]benzoic acid CAS Name: tetrasodium 4-[1,2,2-tris(4-carboxyphenyl)ethyl]benzoic acid IUPAC Name: tetrasodium 4-[1,2,2-tris(4-carboxyphenyl)ethyl]benzoic acid Traditional Name: tetrasodium 4-[1,2,2-tris(4-carboxyphenyl)ethyl]benzoic acid Formula: C30H22Na4O8+4 MolecularWeight: 602.44996

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(C2=CC=C(C=C2)C(=O)O)C(C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O.[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC=C1C(C2=CC=C(C=C2)C(=O)O)C(C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O.[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C30H22O8.4Na/c31-27(32)21-9-1-17(2-10-21)25(18-3-11-22(12-4-18)28(33)34)26(19-5-13-23(14-6-19)29(35)36)20-7-15-24(16-8-20)30(37)38;;;;/h1-16,25-26H,(H,31,32)(H,33,34)(H,35,36)(H,37,38);;;;/q;4*+1