2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 3540
• Molecular Formular: C28H25N3O5
• Molecular Mass: 483.5152
• Monoisotopic Mass: 483.17942092
• SMILES: CN(C)C1=CCC2=C(c3ccc(cc3OC2=C1)N(C)C)c1ccc(cc1C(=O)O)N1C(=O)C=CC1=O
• Canonical SMILES: CN(C1=CCC2=C(c3ccc(cc3C(=O)O)N3C(=O)C=CC3=O)c3c(OC2=C1)cc(cc3)N(C)C)C
• InChI: InChI=1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)
• InChIKey: KGFLZYXDJDOIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,6-bis(dimethylamino)-1H-xanthen-9-yl]-5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: @Tmr
• Synonyms: Tmr

Database IDs

• PubChem SID: 46506730; 160966979
• PubChem CID: 5289288

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.72112
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.09316808
• LogD (pH = 7.4): -0.31492892
• Log P: -0.09798379
• Molar Refractivity: 150.8523 cm^3
• Polarizability: 51.00129 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.97
• LOG S: -4.39
• Solubility (Water): 1.99e-02 g/l

DETAILS

DrugBank - DB03903

Drug information: experimental