3',6'-bis(dimethylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one; acetic acid

• ChemBase ID: 178475
• Molecular Formular: C26H26N2O5
• Molecular Mass: 446.49504
• Monoisotopic Mass: 446.18417194
• SMILES: c1(ccc2c(c1)Oc1c(C32c2c(C(=O)O3)cccc2)ccc(c1)N(C)C)N(C)C.CC(=O)O
• Canonical SMILES: CN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)N(C)C)C.CC(=O)O
• InChI: InChI=1S/C24H22N2O3.C2H4O2/c1-25(2)15-9-11-19-21(13-15)28-22-14-16(26(3)4)10-12-20(22)24(19)18-8-6-5-7-17(18)23(27)29-24;1-2(3)4/h5-14H,1-4H3;1H3,(H,3,4)
• InChIKey: VNRGODVGRCXKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',6'-bis(dimethylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one; acetic acid
• IUPAC Traditional name: 3',6'-bis(dimethylamino)spiro[2-benzofuran-1,9'-xanthene]-3-one; acetic acid
• Synonyms: 5(6)-Tetramethyl Rhodamine Carboxylic Acid

Database IDs

• PubChem SID: 164234385
• PubChem CID: 43833429

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6958976
• LogD (pH = 7.4): 4.7034645
• Log P: 4.7035613
• Molar Refractivity: 116.1155 cm^3
• Polarizability: 42.833286 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Methanol; Water
• Apperance: Red Solid

Safety Information

• Storage Warning: Light Sensitive, Moisture Sensitive

DETAILS

Toronto Research Chemicals - T305230

A fluoresent compound.