N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzamide; bis(trifluoroacetic acid)

• ChemBase ID: 154420
• Molecular Formular: C36H42F6N4O8
• Molecular Mass: 772.7310992
• Monoisotopic Mass: 772.29068364
• SMILES: CCNc1cc2c(cc1C)c(c1cc(/c(=N/CC)/cc1o2)C)c1ccccc1C(=O)NCCOCCOCCN.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NCCOCCOCCNC(=O)c1ccccc1c1c2cc(C)/c(=N/CC)/cc2oc2c1cc(C)c(c2)NCC
• InChI: InChI=1S/C32H40N4O4.2C2HF3O2/c1-5-34-27-19-29-25(17-21(27)3)31(26-18-22(4)28(35-6-2)20-30(26)40-29)23-9-7-8-10-24(23)32(37)36-12-14-39-16-15-38-13-11-33;2*3-2(4,5)1(6)7/h7-10,17-20,34H,5-6,11-16,33H2,1-4H3,(H,36,37);2*(H,6,7)
• InChIKey: YDYSXYIKNSWDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzamide; bis(trifluoroacetic acid)
• IUPAC Traditional name: N-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-2-[3-(ethylamino)-6-(ethylimino)-2,7-dimethylxanthen-9-yl]benzamide; bis(trifluoroacetic acid)
• Synonyms: N-{2-[2-(2-Aminoethoxy)ethoxy]ethyl}rhodamine 6G-amide bis(trifluoroacetate); Rhodamine 6G-N-(8-amino-3,6-dioxaoctyl)amide bis(trifluoroacetate); N-(8-Amino-3,6-dioxaoctyl)rhodamine 6G-amide bis(trifluoroacetate)

Database IDs

• MDL Number: MFCD08702672
• PubChem SID: 24866614; 162248559
• PubChem CID: 16212750

CALCULATED PROPERTIES

• Acid pKa: 14.744093
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.6263765
• LogD (pH = 7.4): 1.1376374
• Log P: 3.1740634
• Molar Refractivity: 174.2305 cm^3
• Polarizability: 61.000366 Å^3
• Polar Surface Area: 107.2 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 528 nm; λem 553 nm in 0.1 M phosphate pH 3.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPCE)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C32H40N4O4·C4H2F6O4