| CAS Number | 204067-52-7 |
| Catalog Number | AG01EO38(AGN-PC-0QU640) |
| Chemical Name | FR194738 |
| IUPAC Name | (E)-N-ethyl-6,6-dimethyl-N-[[3-[2-methyl-2-(thiophen-3-ylmethoxy)propoxy]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride |
| InChI | InChI=1S/C27H37NO2S.ClH/c1-7-28(16-10-8-9-15-26(2,3)4)19-23-12-11-13-25(18-23)29-22-27(5,6)30-20-24-14-17-31-21-24;/h8,10-14,17-18,21H,7,16,19-20,22H2,1-6H3;1H/b10-8+; |
| InChI Key | XZCWZZDUAVANHV-VRTOBVRTSA-N |
| MDL Number | MFCD22572763 |
| Molecular Formula | C27H38ClNO2S |
| Molecular Weight | 476.1141 |
| SMILES | C1(CN(C/C=C/C#CC(C)(C)C)CC)=CC=CC(OCC(C)(OCC2C=CSC=2)C)=C1.Cl |
| Synonyms | (E)-N-ethyl-N-(6,6-dimethyl-2-hepten-4-ynyl)-3-(2-methyl-2-(3-thienylmethoxy)propyloxy)benzylamine hydrochloride,
FR 194738,
FR194738,
FR194738,
204067-52-7,
FR-194738,
CHEMBL537176,
HY-100303A,
CS-0006187,
(e)-N-ethyl-N-(6,6-dimethyl-2-hepten-4-ynyl)-3-[2-methyl-2-(3-thienyl-methoxy)propyloxy]benzylamine hydrochloride,
D04DMO,
CID9869566,
CID 9869566,
|
| Complexity | 610 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 475.231g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 476.116g/mol |
| Monoisotopic Mass | 475.231g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 49.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number