| CAS Number | 143984-17-2 |
| Catalog Number | AG01ENUE(AGN-PC-0PUUUQ) |
| Chemical Name | Y-29794 Tosylate |
| IUPAC Name | [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-ylpyridin-3-yl]-thiophen-2-ylmethanone;4-methylbenzenesulfonic acid |
| InChI | InChI=1S/C23H34N2OS2.C7H8O3S/c1-18(2)20-14-13-19(22(26)21-12-11-17-27-21)23(24-20)28-16-10-8-6-5-7-9-15-25(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h11-14,17-18H,5-10,15-16H2,1-4H3;2-5H,1H3,(H,8,9,10) |
| InChI Key | CSLUSHFIPGHVIY-UHFFFAOYSA-N |
| MDL Number | MFCD30533391 |
| Molecular Formula | C30H42N2O4S3 |
| Molecular Weight | 590.8605 |
| SMILES | O=C(C=1SC=CC1)C=2C=CC(=NC2SCCCCCCCCN(C)C)C(C)C.O=S(=O)(O)C1=CC=C(C=C1)C |
| Synonyms | 2-(8-dimethylaminooctylthio)-6-isopropyl-3-pyridyl-2-thienyl ketone citrate,
Y 29794,
Y-29794,
Y29794,
143984-17-2,
Y 29794 tosylate,
Y-29794 Tosylate,
129184-48-1,
(2-(8-(Dimethylamino)octylthio)-6-isopropylpyridin-3-yl)(thiophen-2-yl)methanone tosylate,
(2-((8-(dimethylamino)octyl)thio)-6-isopropylpyridin-3-yl)(thiophen-2-yl)methanone 4-methylbenzenesulfonate,
CID9851449,
CID 9851449,
A15995,
|
| Complexity | 651 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 590.231g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 590.856g/mol |
| Monoisotopic Mass | 590.231g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 150A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number