TL;DR: potassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (CAS 1311966-47-8) is a chemical compound with molecular formula C43H49KN4O14S2 and molecular weight 948.23236 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
potassium 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
Also Known As: potassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate, Cyanine 3 Bihexanoic Acid Dye, Succinimidyl Ester, Potassium Salt
| Molecular Formula | C43H49KN4O14S2 |
| Molecular Weight | 948.23236 g/mol |
| XLogP | 1.4481 |
| Topological Polar Surface Area (TPSA) | 265.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 19 |
| Exact Mass | 948.23236 Da |
| Heavy Atoms | 64 |
| Complexity | 2120.0 |
| SMILES | CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC=C3C(C4=C(N3CCCCCC(=O)ON5C(=O)CCC5=O)C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCCC(=O)ON6C(=O)CCC6=O)C.[K+] |
| InChIKey | CBHGNVAPFRTZCF-UHFFFAOYSA-M |
The XLogP value of 1.4481 suggests moderate lipophilicity, balancing water solubility and membrane permeability for potassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate. The TPSA of 265.0 Ų indicates high polarity, suggesting potassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, potassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate has 0 hydrogen bond donor(s) and 15 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of potassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is 1311966-47-8.
The molecular formula of potassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is C43H49KN4O14S2.
The molecular weight of potassium;1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is 948.23236 g/mol.
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