Molecule ID: 54682905

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

Description: The molecule is an organic sodium salt that is the trisodium salt of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It can be used for the detection of some metals in tissue. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a chromoxane cyanin R(3-).

SMILES: CC1=C/C(=C(\c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O.[Na+].[Na+].[Na+]

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

InChI: InChI=1S/C23H18O9S.3Na/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29;;;/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32);;;/q;3*+1/p-3/b19-14-;;;

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: nan