41D
Summary
| Name: | 3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate |
| Formula: | C10 H15 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 245.295 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[2-(2-hydroxyethyl)pyridinium-1-yl]propane-1-sulfonate |
| OpenEye OEToolkits | 1.9.2 | 3-[2-(2-hydroxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-]S(=O)(=O)CCC[n+]1ccccc1CCO |
| InChI | InChI | 1.03 | InChI=1S/C10H15NO4S/c12-8-5-10-4-1-2-6-11(10)7-3-9-16(13,14)15/h1-2,4,6,12H,3,5,7-9H2 |
| InChIKey | InChI | 1.03 | CBHRQLPSLPQVAZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCc1cccc[n+]1CCC[S]([O-])(=O)=O |
| SMILES | CACTVS | 3.385 | OCCc1cccc[n+]1CCC[S]([O-])(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc[n+](c(c1)CCO)CCCS(=O)(=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc[n+](c(c1)CCO)CCCS(=O)(=O)[O-] |
