tetrasodium 2-{[(5-{[(1E)-3-{[bis(carboxylatomethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](2-sulfophenyl)methyl}-2-hydroxy-3-methylphenyl)methyl](carboxylatomethyl)amino}acetate

• ChemBase ID: 303591
• Molecular Formular: C31H28N2Na4O13S
• Molecular Mass: 760.5837
• Monoisotopic Mass: 760.09028709
• SMILES: Cc1cc(cc(c1O)CN(CC(=O)[O-])CC(=O)[O-])/C(=C\1/C=C(C(=O)C(=C1)CN(CC(=O)[O-])CC(=O)[O-])C)/c1ccccc1S(=O)(=O)O.[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CN(CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)\c2cc(C)c(c(c2)CN(CC(=O)[O-])CC(=O)[O-])O)/C=C(C1=O)C)CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C31H32N2O13S.4Na/c1-17-7-19(9-21(30(17)42)11-32(13-25(34)35)14-26(36)37)29(23-5-3-4-6-24(23)47(44,45)46)20-8-18(2)31(43)22(10-20)12-33(15-27(38)39)16-28(40)41;;;;/h3-10,42H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,44,45,46);;;;/q;4*+1/p-4/b29-20+
• InChIKey: RMRNOJGBXAZKHK-SIKJOQGZSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 2-{[(5-{[(1E)-3-{[bis(carboxylatomethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](2-sulfophenyl)methyl}-2-hydroxy-3-methylphenyl)methyl](carboxylatomethyl)amino}acetate
• IUPAC Traditional name: tetrasodium 2-{[(5-{[(1E)-3-{[bis(carboxylatomethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene](2-sulfophenyl)methyl}-2-hydroxy-3-methylphenyl)methyl](carboxylatomethyl)amino}acetate
• Synonyms: Xylenol Orange tetrasodium salt, ACS; 二甲酚橙四钠盐, ACS

Database IDs

• CAS Number: 3618-43-7
• EC Number: 222-805-8
• MDL Number: MFCD00044293

CALCULATED PROPERTIES

• Acid pKa: -1.7886772
• H Acceptors: 15
• H Donor: 2
• LogD (pH = 5.5): -9.059435
• LogD (pH = 7.4): -13.547166
• Log P: -2.0396187
• Molar Refractivity: 220.1711 cm^3
• Polarizability: 63.599197 Å^3
• Polar Surface Area: 258.67 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 210°C dec.

Safety Information

• TSCA Listed: 是