Physicochemical Properties
| Molecular Formula | C49H52KN3O16S4 |
| Molecular Weight | 1106.30599021912 |
| Exact Mass | 1103.171 |
| CAS # | 2736437-44-6 |
| PubChem CID | 171975657 |
| Appearance | Light green to green solid powder |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 17 |
| Rotatable Bond Count | 13 |
| Heavy Atom Count | 73 |
| Complexity | 2770 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | CC1(C(=[N+](CCCCCC(=O)ON2C(CCC2=O)=O)C2C=CC3=C(C=C(S([O-])(=O)=O)C=C3C1=2)S(O)(=O)=O)C=CC1CCCC(=CC=C2N(C3C=CC4=C(C=C(S(O)(=O)=O)C=C4C=3C2(C)C)S(O)(=O)=O)C)C=1)C.[KH] |
| InChi Key | HDBJLDCQQJVKRA-UHFFFAOYSA-M |
| InChi Code | InChI=1S/C49H51N3O16S4.K/c1-48(2)41(50(5)37-17-15-33-35(46(37)48)25-31(69(56,57)58)27-39(33)71(62,63)64)19-13-29-10-9-11-30(24-29)14-20-42-49(3,4)47-36-26-32(70(59,60)61)28-40(72(65,66)67)34(36)16-18-38(47)51(42)23-8-6-7-12-45(55)68-52-43(53)21-22-44(52)54;/h13-20,24-28H,6-12,21-23H2,1-5H3,(H3-,56,57,58,59,60,61,62,63,64,65,66,67);/q;+1/p-1 |
| Chemical Name | potassium;(2Z)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,1-dimethyl-2-[(2Z)-2-[3-[(E)-2-(1,1,3-trimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole-6,8-disulfonate |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| References |
[1]. Ultrafast, Ultrasensitive Detection and Imaging of Single Cardiac Troponin-T Molecules. ACS Sens. 2020 Nov 25;5(11):3576-3583. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~50 mg/mL (~45.28 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (1.13 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 12.5 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 1.25 mg/mL (1.13 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 12.5 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C,1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.  (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 0.9039 mL | 4.5195 mL | 9.0391 mL | |
| 5 mM | 0.1808 mL | 0.9039 mL | 1.8078 mL | |
| 10 mM | 0.0904 mL | 0.4520 mL | 0.9039 mL |