| CAS Number | 195867-54-0 |
| Catalog Number | AG00746M(AGN-PC-0QNZUF) |
| Chemical Name | 6-((2-(1H-Imidazol-5-yl)ethyl)amino)-N-(4-(trifluoromethyl)phenyl)heptanamide maleate |
| IUPAC Name | (Z)-but-2-enedioic acid;6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide |
| InChI | InChI=1S/C19H25F3N4O.2C4H4O4/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22;2*5-3(6)1-2-4(7)8/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1- |
| InChI Key | ODAOZWTYNWZSBY-SPIKMXEPSA-N |
| MDL Number | MFCD09878249 |
| Molecular Formula | C23H29F3N4O5 |
| Molecular Weight | 498.4954 |
| SMILES | C(=C\C(O)=O)\C(O)=O.N(C(CCCCC(NCCC1=CN=CN1)C)=O)C2=CC=C(C(F)(F)F)C=C2 |
| Synonyms | HTMT dimaleate,
195867-54-0,
6-((2-(1H-Imidazol-5-yl)ethyl)amino)-N-(4-(trifluoromethyl)phenyl)heptanamide dimaleate,
Histamine trifluoromethyl toluidide,
HMS3675M10,
AKOS024458594,
6-[2-(4-IMIDAZOLYL)ETHYLAMINO]-N-(4-TRIFLUOROMETHYLPHENYL)HEPTANECARBOXAMIDE DIMALEATE,
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| Complexity | 558 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 614.22g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 614.575g/mol |
| Monoisotopic Mass | 614.22g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 219A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number