N-{[4-(aminomethyl)phenyl]methyl}-2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzamide; bis(trifluoroacetic acid)

• ChemBase ID: 154419
• Molecular Formular: C38H38F6N4O6
• Molecular Mass: 760.7219392
• Monoisotopic Mass: 760.26955428
• SMILES: CCNc1cc2c(cc1C)c(c1cc(/c(=N/CC)/cc1o2)C)c1ccccc1C(=O)NCc1ccc(cc1)CN.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.CCNc1cc2oc3c/c(=N\CC)/c(cc3c(c2cc1C)c1ccccc1C(=O)NCc1ccc(cc1)CN)C
• InChI: InChI=1S/C34H36N4O2.2C2HF3O2/c1-5-36-29-17-31-27(15-21(29)3)33(28-16-22(4)30(37-6-2)18-32(28)40-31)25-9-7-8-10-26(25)34(39)38-20-24-13-11-23(19-35)12-14-24;2*3-2(4,5)1(6)7/h7-18,36H,5-6,19-20,35H2,1-4H3,(H,38,39);2*(H,6,7)
• InChIKey: NWLZLJKDDQUWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(aminomethyl)phenyl]methyl}-2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzamide; bis(trifluoroacetic acid)
• IUPAC Traditional name: N-{[4-(aminomethyl)phenyl]methyl}-2-[3-(ethylamino)-6-(ethylimino)-2,7-dimethylxanthen-9-yl]benzamide; bis(trifluoroacetic acid)
• Synonyms: Rhodamine 6G-N-[4-(aminomethyl)benzyl]amide bis(trifluoroacetate); N-[4-(Aminomethyl)benzyl]rhodamine 6G-amide bis(trifluoroacetate)

Database IDs

• MDL Number: MFCD08702674
• PubChem SID: 162248558; 24866848
• PubChem CID: 16212790

CALCULATED PROPERTIES

• Acid pKa: 14.746867
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1102372
• LogD (pH = 7.4): 2.8385663
• Log P: 4.91524
• Molar Refractivity: 177.2797 cm^3
• Polarizability: 61.87673 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 9
• 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): C34H36N4O2·C4H2F6O4