| CAS Number | 445441-27-0 |
| Catalog Number | AG00DGST(AGN-PC-0JEKO6) |
| Chemical Name | 1-METHYL-3-(1-METHYL-4-PIPERINDIN-4-YL)-5-HYDROXY-1H-INDOLE2,6-DIFLUOROBENZENESULFONICACIDESTEROXALATE |
| IUPAC Name | [1-methyl-3-(1-methylpiperidin-4-yl)indol-5-yl] 2,6-difluorobenzenesulfonate;oxaldehydic acid |
| InChI | InChI=1S/C21H22F2N2O3S.C2H2O3/c1-24-10-8-14(9-11-24)17-13-25(2)20-7-6-15(12-16(17)20)28-29(26,27)21-18(22)4-3-5-19(21)23;3-1-2(4)5/h3-7,12-14H,8-11H2,1-2H3;1H,(H,4,5) |
| InChI Key | QFZRGMRDHHDVBY-UHFFFAOYSA-N |
| MDL Number | MFCD18384957 |
| Molecular Formula | C23H24F2N2O7S |
| Molecular Weight | 510.5077 |
| SMILES | Cn1cc(c2c1ccc(c2)OS(=O)(=O)c3c(cccc3F)F)C4CCN(CC4)C.C(=O)(C(=O)O)O |
| Synonyms | SGS 518 oxalate,
445441-27-0,
CTK8E8444,
DTXSID50849547,
RT-015695,
Oxoacetic acid--1-methyl-3-(1-methylpiperidin-4-yl)-1H-indol-5-yl 2,6-difluorobenzene-1-sulfonate (1/1),
|
| Complexity | 711 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 494.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 494.51g/mol |
| Monoisotopic Mass | 494.132g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 114A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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