2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid

• ChemBase ID: 119129
• Molecular Formular: C28H32N2O3
• Molecular Mass: 444.56528
• Monoisotopic Mass: 444.24129289
• SMILES: C1(c2c(C(=O)O)cccc2)c2c(Oc3c1ccc(c3)N(CC)CC)cc(N(CC)CC)cc2
• Canonical SMILES: CCN(c1ccc2c(c1)Oc1c(C2c2ccccc2C(=O)O)ccc(c1)N(CC)CC)CC
• InChI: InChI=1S/C28H32N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18,27H,5-8H2,1-4H3,(H,31,32)
• InChIKey: AGCPHOZQIZDSRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid
• IUPAC Traditional name: 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid
• Synonyms: 2-(3,6-bis(diethylamino)-9H-xanthen-9-yl)benzoic acid

Database IDs

• PubChem SID: 162107326
• PubChem CID: 282350

CALCULATED PROPERTIES

• Acid pKa: 3.6754916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.623158
• LogD (pH = 7.4): 3.1030796
• Log P: 4.926808
• Molar Refractivity: 135.7294 cm^3
• Polarizability: 50.61777 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true