DMX
Summary
| Name: | 3-[BENZYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE |
| Formula: | C12 H19 N O3 S |
| Formal charge: | 0 |
| Formula weight: | 257.349 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-[benzyl(dimethyl)ammonio]propane-1-sulfonate |
| OpenEye OEToolkits | 1.5.0 | 3-(dimethyl-(phenylmethyl)azaniumyl)propane-1-sulfonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-]S(=O)(=O)CCC[N+](C)(Cc1ccccc1)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[N+](C)(CCC[S]([O-])(=O)=O)Cc1ccccc1 |
| SMILES | CACTVS | 3.341 | C[N+](C)(CCC[S]([O-])(=O)=O)Cc1ccccc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1 |
| SMILES | OpenEye OEToolkits | 1.5.0 | C[N+](C)(CCCS(=O)(=O)[O-])Cc1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3 |
| InChIKey | InChI | 1.03 | MEJASPJNLSQOAG-UHFFFAOYSA-N |
