| CAS Number | 1432062-16-2 |
| Catalog Number | AG01EQDI(AGN-PC-3H478M) |
| Chemical Name | 1-[(4-chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]-piperazine-2,2,3,3,5,5,6,6-d8,dihydrochloride |
| IUPAC Name | 1-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-[(3-methylphenyl)methyl]piperazine;dihydrochloride |
| InChI | InChI=1S/C25H27ClN2.2ClH/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23;;/h2-13,18,25H,14-17,19H2,1H3;2*1H/i14D2,15D2,16D2,17D2;; |
| InChI Key | VCTHNOIYJIXQLV-BKZZWKCXSA-N |
| Molecular Formula | C25H21Cl3D8N2 |
| Molecular Weight | 471.9195 |
| SMILES | CC1=CC=CC(CN(C([2H])([2H])C2([2H])[2H])C([2H])([2H])C([2H])([2H])N2C(C3=CC=CC=C3)C4=CC=C(Cl)C=C4)=C1.Cl.Cl |
| Synonyms | 1-[(4-chlorophenyl)phenylmethyl]-4-[(3-methylphenyl)methyl]-piperazine-2,2,3,3,5,5,6,6-d8,dihydrochloride,
1432062-16-2,
|
| Complexity | 448 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 470.19g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 8 |
| Molecular Weight | 471.92g/mol |
| Monoisotopic Mass | 470.19g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 6.5A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
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