| CAS Number | 282097-63-6 |
| Catalog Number | AG01FPDS(AGN-PC-3H5ON9) |
| Chemical Name | 2,2',2'',2'''-(2-(4-Isothiocyanatobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetamide |
| IUPAC Name | 2-[4,7,10-tris(2-amino-2-oxoethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide |
| InChI | InChI=1S/C24H37N9O4S/c25-21(34)13-30-5-6-31(14-22(26)35)9-10-33(16-24(28)37)20(12-32(8-7-30)15-23(27)36)11-18-1-3-19(4-2-18)29-17-38/h1-4,20H,5-16H2,(H2,25,34)(H2,26,35)(H2,27,36)(H2,28,37) |
| InChI Key | LZBLLVHUXJXXNS-UHFFFAOYSA-N |
| Molecular Formula | C24H37N9O4S |
| Molecular Weight | 547.6735 |
| SMILES | N(=C=S)C1=CC=C(CC2N(CCN(CCN(CCN(C2)CC(=O)N)CC(=O)N)CC(=O)N)CC(=O)N)C=C1 |
| Synonyms | SCHEMBL16925999,
p-SCN-Bn-TCMC@CRLF282097-63-6,
282097-63-6,
CID10076170,
CID 10076170,
|
| Complexity | 862 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 547.268922g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 547.7g/mol |
| Monoisotopic Mass | 547.268922g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 230Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number