disodium 4-[(3-carboxylato-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate

• ChemBase ID: 111097
• Molecular Formular: C23H14Na2O6
• Molecular Mass: 432.3332
• Monoisotopic Mass: 432.05857673
• SMILES: [Na+].[Na+].Oc1c(cc2ccccc2c1Cc1c2ccccc2cc(C(=O)[O-])c1O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C23H16O6.2Na/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);;/q;2*+1/p-2
• InChIKey: YGLLICRFEVEWOZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-[(3-carboxylato-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate
• IUPAC Traditional name: dipotassium pamoate(2-)
• Synonyms: PAMOIC ACID SODIUM SALT

Database IDs

• CAS Number: 6640-22-8
• PubChem SID: 162097014
• PubChem CID: 54676156

CALCULATED PROPERTIES

• Acid pKa: 2.3815763
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5700001
• LogD (pH = 7.4): -0.95232564
• Log P: 6.0520287
• Molar Refractivity: 128.844 cm^3
• Polarizability: 42.374653 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false