2-(3-(3-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-1,1-dimethyl-6,8-disulfo-1,3-dihydro-2H-benzo[e]indol-2-ylidene)prop-1-en-1-yl)-3-ethyl-1,1-dimethyl-6-sulfo-1H-benzo[e]indol-3-ium-8-sulfonate CAS 871518-83-1
| CAS No. | 871518-83-1 |
| Molecular Formula | C43H46N3O16S4 |
| Molecular Weight | 989.10 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The occurrence of 2-(3-(3-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-1,1-dimethyl-6,8-disulfo-1,3-dihydro-2H-benzo[e]indol-2-ylidene)prop-1-en-1-yl)-3-ethyl-1,1-dimethyl-6-sulfo-1H-benzo[e]indol-3-ium-8-sulfonate is closely related to a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.
CATO supplies 2-(3-(3-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-1,1-dimethyl-6,8-disulfo-1,3-dihydro-2H-benzo[e]indol-2-ylidene)prop-1-en-1-yl)-3-ethyl-1,1-dimethyl-6-sulfo-1H-benzo[e]indol-3-ium-8-sulfonate (CAS 871518-83-1), a certified reference material (molecular formula C43H46N3O16S4, MW 989.10 g/mol) for analytical method development and quality control.
Structurally, 2-(3-(3-(6-((2,5-Dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-1,1-dimethyl-6,8-disulfo-1,3-dihydro-2H-benzo[e]indol-2-ylidene)prop-1-en-1-yl)-3-ethyl-1,1-dimethyl-6-sulfo-1H-benzo[e]indol-3-ium-8-sulfonate (C43H46N3O16S4) contains a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage. The molecule exhibits a degree of unsaturation (DBE) of 22.5, corresponding to approximately 22 ring(s) or double-bond equivalent(s). With a molecular weight of 989.10 g/mol, it falls into the high-molecular-weight range. The aromatic system may exhibit native fluorescence, enabling detection with a fluorescence detector (FLD).
This reference standard is suitable for quantitative analysis on major chromatographic platforms including HPLC, GC, LC-MS/MS, and GC-MS, serving as an external calibration standard or a system suitability test reference material.
The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.
Physical & Chemical Properties
| Molecular Formula | C43H46N3O16S4 |
| Molecular Weight | 989.10 g/mol |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°C), protect from light, keep sealed and dry |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening |
| Degree of Unsaturation (DBE) | 22.5 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1987 |
| Nitrogen Atoms | 3 |
| Sulfur Atoms | 4 |
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