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

• ChemBase ID: 154414
• Molecular Formular: C34H39F6N5O6
• Molecular Mass: 727.6937792
• Monoisotopic Mass: 727.28045331
• SMILES: CCNc1cc2c(cc1C)c(c1cc(/c(=N/CC)/cc1o2)C)c1ccccc1C(=O)NCCNCCN.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.NCCNCCNC(=O)c1ccccc1c1c2cc(C)/c(=N/CC)/cc2oc2c1cc(C)c(c2)NCC
• InChI: InChI=1S/C30H37N5O2.2C2HF3O2/c1-5-33-25-17-27-23(15-19(25)3)29(24-16-20(4)26(34-6-2)18-28(24)37-27)21-9-7-8-10-22(21)30(36)35-14-13-32-12-11-31;2*3-2(4,5)1(6)7/h7-10,15-18,32-33H,5-6,11-14,31H2,1-4H3,(H,35,36);2*(H,6,7)
• InChIKey: YKXRITLMCRSWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08702673
• PubChem SID: 24857623; 162248553
• PubChem CID: 16211864

CALCULATED PROPERTIES

• Acid pKa: 14.758342
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.3654256
• LogD (pH = 7.4): 0.61371994
• Log P: 2.9036112
• Molar Refractivity: 164.8679 cm^3
• Polarizability: 57.476837 Å^3
• Polar Surface Area: 100.77 Å^2
• Rotatable Bonds: 11
• 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: ≥90% (HPCE)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C30H37N5O2·C4H2F6O4