| CAS Number | 675599-62-9 |
| Catalog Number | AG00FHTW(AGN-PC-0TOTTR) |
| Chemical Name | N-{4-[4-(2,3-Dichlorophenyl)-piperazin-1-yl]-trans-but-2-enyl}-4-(pyridin-2-yl)benzamide dihydrochloride hydrate |
| IUPAC Name | N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyridin-2-ylbenzamide;dihydrochloride |
| InChI | InChI=1S/C26H26Cl2N4O.2ClH/c27-22-6-5-8-24(25(22)28)32-18-16-31(17-19-32)15-4-3-14-30-26(33)21-11-9-20(10-12-21)23-7-1-2-13-29-23;;/h1-13H,14-19H2,(H,30,33);2*1H/b4-3+;; |
| InChI Key | DACFFMAXBWGOKQ-CZEFNJPISA-N |
| MDL Number | MFCD20527309 |
| Molecular Formula | C26H28Cl4N4O |
| Molecular Weight | 554.3387 |
| SMILES | ClC1=CC=CC(N2CCN(C/C=C/CNC(C3=CC=C(C4=NC=CC=C4)C=C3)=O)CC2)=C1Cl.Cl.Cl |
| Synonyms | PG 01037 dihydrochloride,
675599-62-9,
N-[(2E)-4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]-2-buten-1-yl]-4-(2-pyridyl)-benzamide dihydrochloride,
N-{4-[4-(2,3-Dichlorophenyl)-piperazin-1-yl]-trans-but-2-enyl}-4-(pyridin-2-yl)benzamide dihydrochloride hydrate,
SCHEMBL19411207,
AOB5096,
AKOS024457850,
PG01037,
|
| Complexity | 632 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 554.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 554.337g/mol |
| Monoisotopic Mass | 552.102g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 48.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number