tetrasodium 2-{[(3-{[(1Z)-3-{[bis(carboxylatomethyl)amino]methyl}-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene](2-sulfophenyl)methyl}-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl)methyl](carboxylatomethyl)amino}acetate

• ChemBase ID: 302148
• Molecular Formular: C37H40N2Na4O13S
• Molecular Mass: 844.74318
• Monoisotopic Mass: 844.18418747
• SMILES: Cc1c(cc(c(c1CN(CC(=O)[O-])CC(=O)[O-])O)C(C)C)/C(=C/1\C=C(C(=O)C(=C1C)CN(CC(=O)[O-])CC(=O)[O-])C(C)C)/c1ccccc1S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(CC1=C(C)/C(=C(\c2ccccc2S(=O)(=O)O)/c2cc(C(C)C)c(c(c2C)CN(CC(=O)[O-])CC(=O)[O-])O)/C=C(C1=O)C(C)C)CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C37H44N2O13S.4Na/c1-19(2)24-11-26(21(5)28(36(24)48)13-38(15-31(40)41)16-32(42)43)35(23-9-7-8-10-30(23)53(50,51)52)27-12-25(20(3)4)37(49)29(22(27)6)14-39(17-33(44)45)18-34(46)47;;;;/h7-12,19-20,48H,13-18H2,1-6H3,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,50,51,52);;;;/q;4*+1/p-4/b35-27+
• InChIKey: IZEZUWIEFNJWDU-RIRYMELYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 2-{[(3-{[(1Z)-3-{[bis(carboxylatomethyl)amino]methyl}-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene](2-sulfophenyl)methyl}-6-hydroxy-2-methyl-5-(propan-2-yl)phenyl)methyl](carboxylatomethyl)amino}acetate
• IUPAC Traditional name: tetrasodium 2-{[(3-{[(1Z)-3-{[bis(carboxylatomethyl)amino]methyl}-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](2-sulfophenyl)methyl}-6-hydroxy-5-isopropyl-2-methylphenyl)methyl](carboxylatomethyl)amino}acetate
• Synonyms: Methylthymol Blue, water soluble; Methylthymol Blue sodium salt; 甲基百里酚蓝钠盐

Database IDs

• CAS Number: 1945-77-3
• EC Number: 217-743-3
• MDL Number: MFCD00148905

CALCULATED PROPERTIES

• Polar Surface Area: 258.67 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false
• Acid pKa: -1.5584227
• H Acceptors: 15
• H Donor: 2
• LogD (pH = 5.5): -6.150034
• LogD (pH = 7.4): -11.031401
• Log P: 0.2189984
• Molar Refractivity: 247.7935 cm^3
• Polarizability: 74.487976 Å^3

PROPERTIES

Safety Information

• TSCA Listed: 是

REFERENCES

• Indicator for complexometry.