Molecule ID: 54725275

IUPAC Name: trisodium;5-[(E)-(3-carboxy-4-oxidophenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-oxidobenzoate

Description: The molecule is an organic sodium salt that is the trisodium salt of 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid). It has a role as a histological dye, a fluorochrome and an insulin-like growth factor receptor 1 antagonist. It contains an aurintricarboxylate.

SMILES: O=C(O)C1=CC(=C(c2ccc([O-])c(C(=O)[O-])c2)c2ccc([O-])c(C(=O)O)c2)C=CC1=O.[Na+].[Na+].[Na+]

SELFIES: [O][=C][Branch1][C][O][C][=C][C][=Branch2][Ring2][=Branch2][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=C][C][Ring2][Ring1][O][=O].[Na+1].[Na+1].[Na+1]

InChI: InChI=1S/C22H14O9.3Na/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31;;;/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31);;;/q;3*+1/p-3

Molecular Properties:
- Polar Surface Area: 178.0 Ų
- LogP: nan