| CAS Number | 1311982-88-3 |
| Catalog Number | AG009CDP |
| Chemical Name | N-(3-Azidopropyl)-4-(2,6-di-tert-butyl-4-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)phenoxy)butanamide |
| IUPAC Name | N-(3-azidopropyl)-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide |
| InChI | InChI=1S/C33H48N8O2/c1-32(2,3)25-20-23(31-37-27-12-11-24(22-28(27)38-31)41-17-15-40(7)16-18-41)21-26(33(4,5)6)30(25)43-19-8-10-29(42)35-13-9-14-36-39-34/h11-12,20-22H,8-10,13-19H2,1-7H3,(H,35,42)(H,37,38) |
| InChI Key | LTPQCIXFOJELHJ-UHFFFAOYSA-N |
| MDL Number | MFCD28359093 |
| Molecular Formula | C33H48N8O2 |
| Molecular Weight | 588.7866 |
| SMILES | O(CCCC(=O)NCCCN=[N+]=[N-])c1c(C(C)(C)C)cc(cc1C(C)(C)C)c1[nH]c2c(n1)ccc(c2)N1CCN(CC1)C |
| Synonyms | MIR96-IN-1,
1311982-88-3,
N-(3-Azidopropyl)-4-(2,6-di-tert-butyl-4-(6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)phenoxy)butanamide,
SCHEMBL16451136,
ZINC210411100,
CS-5422,
HY-15843,
|
| Complexity | 910 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 588.39g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 588.801g/mol |
| Monoisotopic Mass | 588.39g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 87.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number