| CAS Number | 173308-19-5 |
| Catalog Number | AG00J0SS(AGN-PC-0QAACS) |
| Chemical Name | DO3AtBu-N-(2-aminoethyl)ethanamide |
| IUPAC Name | tert-butyl 2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate |
| InChI | InChI=1S/C30H58N6O7/c1-28(2,3)41-25(38)21-34-14-12-33(20-24(37)32-11-10-31)13-15-35(22-26(39)42-29(4,5)6)17-19-36(18-16-34)23-27(40)43-30(7,8)9/h10-23,31H2,1-9H3,(H,32,37) |
| InChI Key | TVUPYCMMXREXSS-UHFFFAOYSA-N |
| MDL Number | MFCD30533300 |
| Molecular Formula | C30H58N6O7 |
| Molecular Weight | 614.8175 |
| SMILES | C(C(=O)OC(C)(C)C)N1CCN(CC(=O)OC(C)(C)C)CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)NCCN |
| Synonyms | 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester),
SCHEMBL6230689,
FC-2136,
HY-100138,
CS-0018127,
1-(2-Aminoethylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane-4,7,10-trisacetic acid tri-tert-butyl ester,
173308-19-5,
no entry,
|
| Complexity | 849 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 614.436698g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 614.8g/mol |
| Monoisotopic Mass | 614.436698g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 147Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number