1-(2-hydroxyethyl)-4-[(1E)-3-[(2E)-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]prop-1-en-1-yl]quinolin-1-ium trifluoroborane fluoride

• ChemBase ID: 170579
• Molecular Formular: C22H21BF4N2OS
• Molecular Mass: 448.2845528
• Monoisotopic Mass: 448.14037758
• SMILES: c1ccc2c(c1)s/c(=C/C=C/c1cc[n+](c3c1cccc3)CCO)/n2C.B(F)(F)F.[F-]
• Canonical SMILES: FB(F)F.OCC[n+]1ccc(c2c1cccc2)/C=C/C=c\1/sc2c(n1C)cccc2.[F-]
• InChI: InChI=1S/C22H21N2OS.BF3.FH/c1-23-20-10-4-5-11-21(20)26-22(23)12-6-7-17-13-14-24(15-16-25)19-9-3-2-8-18(17)19;2-1(3)4;/h2-14,25H,15-16H2,1H3;;1H/q+1;;/p-1
• InChIKey: MONYTCUQEPXHBU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-4-[(1E)-3-[(2E)-3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]prop-1-en-1-yl]quinolin-1-ium trifluoroborane fluoride
• IUPAC Traditional name: 1-(2-hydroxyethyl)-4-[(1E)-3-[(2E)-3-methyl-1,3-benzothiazol-2-ylidene]prop-1-en-1-yl]quinolin-1-ium boron trifluoride fluoride
• Synonyms: 1-(2-Hydroxyethyl)-4-[3-(3-methyl-2(3H)-benzothiazolylidene)-1-propen-1-yl]quinolinium Tetrafluoroborate

Database IDs

• CAS Number: 189148-50-3
• PubChem SID: 164226489
• PubChem CID: 71749042

CALCULATED PROPERTIES

• Acid pKa: 14.404792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46729657
• LogD (pH = 7.4): 0.4672966
• Log P: 0.46729657
• Molar Refractivity: 122.8081 cm^3
• Polarizability: 43.344955 Å^3
• Polar Surface Area: 27.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Dark Blue Solid
• Melting Point: 274-277°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H942285

A fluorescent staining agent to identify reticulocytes during flow cytometry.