| CAS Number | 866823-63-4 |
| Catalog Number | AG00GWIT |
| Chemical Name | Varenicline-d4 Dihydrochloride (Major) |
| IUPAC Name | 5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene;dihydrochloride |
| InChI | InChI=1S/C13H13N3.2ClH/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;;/h1-2,4-5,8-9,14H,3,6-7H2;2*1H |
| InChI Key | NZVVYNGXLGJKCW-UHFFFAOYSA-N |
| MDL Number | MFCD12546330 |
| Molecular Formula | C13H15Cl2N3 |
| Molecular Weight | 284.1843 |
| SMILES | C1C2CNCC1C3=CC4=NC=CN=C4C=C23.Cl.Cl |
| Synonyms | Varenicline 2HCl,
866823-63-4,
Varenicline dihydrochloride,
CHEMBL556954,
7,8,9,10-tetrahydro-6,10-Methano-6H-pyrazino[2,3-h][3]benzazepine dihydrochloride,
DB-076707,
FT-0701597,
Varenicline,
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| Complexity | 254 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 283.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 284.184g/mol |
| Monoisotopic Mass | 283.064g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 37.8A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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