HuagongsheHuagongshe Chemistry Print Report · For research reference only
Sbb042435
4-(2,3,3-Trimethylindole)butanesulfonate · 4-(2,3,3-trimethylindol-1-ium-1-yl)butane-1-sulfonate · 4-(2,3,3-trimethyl-3H-indol-1-ium-1-yl)butane-1-sulfonate
Identifiers & Physical Properties
| CAS No. | 54136-26-4 |
|---|---|
| Molecular formula | C15H21NO3S |
| Average molar mass | 295.4 g/mol |
| Monoisotopic mass | 295.12421471 g/mol |
| SMILES | CC1=[N+](CCCCS(=O)(=O)[O-])c2ccccc2C1(C)C |
| InChIKey | XTNXDHCAMPMVRG-UHFFFAOYSA-N |
| PubChem CID | 10447232 |
| ChEMBL | CHEMBL2393310 |
| DTXSID | DTXSID30440117 |
Chemical & Physical Properties
| XLogP | 1.6 |
|---|---|
| Topological polar surface area | 68.6 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 4 |
| Heavy atoms | 20 |
| Formal charge | 0 |
| Complexity | 474 |
| Melting point | >232 °C (decomp)(Solv: dichloromethane (75-09-2)ethyl ether (60-29-7)) |
| Solubility | soluble in Methanol |
| InChI | InChI=1S/C15H21NO3S/c1-12-15(2,3)13-8-4-5-9-14(13)16(12)10-6-7-11-20(17,18)19/h4-5,8-9H,6-7,10-11H2,1-3H3 |
| InChIKey | XTNXDHCAMPMVRG-UHFFFAOYSA-N |
| SMILES | [N+]1(CCCCS(=O)(=O)[O-])C2C=CC=CC=2C(C)(C)C=1C |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
| Water hazard class (WGK) | 3 |
Safety & Regulations
| Water hazard class (WGK) | 3 |
|---|---|
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 |
Applications & Uses
Uses
1-(4-Sulfobutyl)-2,3,3-trimethylindolium Inner Salt is a reactant used in the preparation of carbocyanine near IR fluorescent dyes.
Uses
2,3,3-Trimethyl-1-(4-sulfobutyl)-indolium, inner salt is a reactant used in the preparation of carbocyanine near IR fluorescent dyes.