2-[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid disodium

• ChemBase ID: 156979
• Molecular Formular: C31H32N2Na2O13S
• Molecular Mass: 718.63592
• Monoisotopic Mass: 718.14204866
• SMILES: Cc1cc(cc(c1O)CN(CC(=O)O)CC(=O)O)C1(c2ccccc2S(=O)(=O)O1)c1cc(c(c(c1)CN(CC(=O)O)CC(=O)O)O)C.[Na].[Na]
• Canonical SMILES: OC(=O)CN(Cc1cc(cc(c1O)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)CN(CC(=O)O)CC(=O)O)O)CC(=O)O.[Na].[Na]
• InChI: InChI=1S/C31H32N2O13S.2Na/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41;;/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)
• InChIKey: MOJZGSPAXVYILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-[3-(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1λ^6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxymethyl)amino]acetic acid disodium
• IUPAC Traditional name: xylenol orange disodium
• Synonyms: 3,3′-Bis[N,N-bis(carboxymethyl)aminomethyl]-o-cresolsulfonephthalein disodium salt; Xylenol Orange disodium salt; 3,3′-双[N,N-双(羧甲基)氨基甲基]-邻甲酚磺酰酞 二钠镁盐; 邻甲酚磺酰酞-3′,3″-双甲基亚氨基二乙酸 二钠盐; 二甲酚橙 二钠盐

Database IDs

• CAS Number: 1611-35-4(freeacid)
• PubChem SID: 162251116
• PubChem CID: 71312379

CALCULATED PROPERTIES

• Acid pKa: 1.7009012
• H Acceptors: 14
• H Donor: 6
• LogD (pH = 5.5): -7.8401675
• LogD (pH = 7.4): -10.040226
• Log P: -2.8623013
• Molar Refractivity: 165.623 cm^3
• Polarizability: 63.952637 Å^3
• Polar Surface Area: 239.51 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Quality: for spectrophotometric determination of metal ions
• Empirical Formula (Hill Notation): C31H30N2Na2O13S