| CAS Number | 124900-72-7 |
| Catalog Number | AG01EOHK(AGN-PC-3H46DL) |
| Chemical Name | YM17E |
| IUPAC Name | 1-cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea |
| InChI | InChI=1S/C40H56N6O2/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4/h13-15,20-28,37-38H,5-12,16-19,29-30H2,1-4H3,(H,41,47)(H,42,48) |
| InChI Key | LZQSLXDZJBXHRS-UHFFFAOYSA-N |
| MDL Number | MFCD00903735 |
| Molecular Formula | C40H56N6O2 |
| Molecular Weight | 652.9116 |
| SMILES | C1(=CC(=CC=C1)CN(C(=O)NC1=CC=C(C=C1)N(C)C)C1CCCCCC1)CN(C(=O)NC1=CC=C(C=C1)N(C)C)C1CCCCCC1 |
| Synonyms | 1,3-bis((1-cycloheptyl-3-(4-dimethylaminophenyl)ureido)methyl)benzene dihydrochloride,
YM 17E,
YM17E,
YM17E,
AC1L46WQ,
SCHEMBL9263610,
ZINC3924773,
CS-6836,
124900-72-7,
HY-101627,
1-cycloheptyl-1-[[3-[[cycloheptyl-[(4-dimethylaminophenyl)carbamoyl]amino]methyl]phenyl]methyl]-3-(4-dimethylaminophenyl)urea,
4,4'-[1,3-Phenylenebis[methylene(cycloheptylimino)carbonylimino]]bis(N,N-dimethylbenzenamine),
CID180289,
CID 180289,
|
| Complexity | 869 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 652.446g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 48 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 652.928g/mol |
| Monoisotopic Mass | 652.446g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 71.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 8.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number