| CAS Number | 1859141-26-6 |
| Catalog Number | AG01EOQM(AGN-PC-3H46HM) |
| Chemical Name | 1-{[2-({2-[(7-chloroquinolin-4-yl)amino]ethyl}(methyl)amino)ethyl]amino}-4-methyl-9H-thioxanthen-9-one |
| IUPAC Name | 1-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one |
| InChI | InChI=1S/C28H27ClN4OS/c1-18-7-10-23(26-27(34)21-5-3-4-6-25(21)35-28(18)26)32-14-16-33(2)15-13-31-22-11-12-30-24-17-19(29)8-9-20(22)24/h3-12,17,32H,13-16H2,1-2H3,(H,30,31) |
| InChI Key | HXUYKEGAEIYPKY-UHFFFAOYSA-N |
| MDL Number | MFCD31619252 |
| Molecular Formula | C28H27ClN4OS |
| Molecular Weight | 503.0582 |
| SMILES | O=C1C2=C(SC3=C1C=CC=C3)C(C)=CC=C2NCCN(CCNC4=CC=NC5=CC(Cl)=CC=C45)C |
| Synonyms | 1-(2-(2-((7-chloroquinolin-4-yl)amino)ethyl-methylamino)ethylamino)-4-methylthioxanthen-9-one,
ROC-325,
ROC-325,
1859141-26-6,
SCHEMBL19176275,
ROC 325,
BCP20110,
AK688405,
HY-103706,
CS-0033428,
N/A,
|
| Complexity | 712 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 502.159g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 503.061g/mol |
| Monoisotopic Mass | 502.159g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 82.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number