Glycine,N,N'-[(3-oxo-1(3H)-isobenzofuranylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-,sodium salt (1:2) (94442-10-1)

The o-Cresolphthalein complexone disodium salt, with the cas registry number 94442-10-1, is also known as Disodium dihydrogen N,N'-((3-oxo-(3H)-isobenzofuran-1-ylidene)bis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxylatomethyl)glycinate). Its EINECS number is 305-335-9. This chemical's molecular formula is C₃₂H₃₂N₂O₁₂.2Na and formula weight is 680.57. What's more, both its IUPAC name and systematic name are the same which is called Sodium 2-[(Z)-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-[3-[[bis(carboxymethyl)amino]methyl]-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzoate. This chemical is solid.

Physical properties about this chemical are: (1)ACD/LogP: 3.50; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.46; (4)ACD/LogD (pH 7.4): -2.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 14; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 175.28 Å²; (13)Flash Point: 528 °C; (14)Enthalpy of Vaporization: 144.78 kJ/mol; (15)Boiling Point: 949.5 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=C(C2=CC=CC=C2C(=O)[O-])C3=CC(=C(C(=C3)CN(CC(=O)O)CC(=O)O)O)C)C=C(C1=O)CN(CC(=O)O)CC(=O)O.[Na+]
(2)Isomeric SMILES: CC1=C/C(=C(/C2=CC=CC=C2C(=O)[O-])\C3=CC(=C(C(=C3)CN(CC(=O)O)CC(=O)O)O)C)/C=C(C1=O)CN(CC(=O)O)CC(=O)O.[Na+]
(3)InChI: InChI=1S/C32H32N2O12.Na/c1-17-7-19(9-21(30(17)43)11-33(13-25(35)36)14-26(37)38)29(23-5-3-4-6-24(23)32(45)46)20-8-18(2)31(44)22(10-20)12-34(15-27(39)40)16-28(41)42;/h3-10,43H,11-16H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,45,46);/q;+1/p-1/b29-20-
(4)InChIKey: URMSJFDNSPGTSG-XVSWSKOJSA-M