Esmethadone Hydrochloride

Synopsis, Chemistry

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Also known as: D-methadone hydrochloride, Dextromethadone hydrochloride, 15284-15-8, 1q1yxa5gyg, Esmethadone hydrochloride [usan], 3-heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride, (s)-

Molecular Formula

C₂₁H₂₈ClNO

Molecular Weight

345.9 g/mol

InChI Key

FJQXCDYVZAHXNS-LMOVPXPDSA-N

FDA UNII

1Q1YXA5GYG

1 2D Structure

Esmethadone Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6S)-6-(dimethylamino)-4,4-diphenylheptan-3-one;hydrochloride

2.1.2 InChI

InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H/t17-;/m0./s1

2.1.3 InChI Key

FJQXCDYVZAHXNS-LMOVPXPDSA-N

2.1.4 Canonical SMILES

CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl

2.1.5 Isomeric SMILES

CCC(=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2.Cl

2.2 Other Identifiers

2.2.1 UNII

1Q1YXA5GYG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. D-methadone Hydrochloride

2. Dextromethadone Hydrochloride

3. 15284-15-8

4. 1q1yxa5gyg

5. Esmethadone Hydrochloride [usan]

6. 3-heptanone, 6-(dimethylamino)-4,4-diphenyl-, Hydrochloride, (s)-

7. (s)-methadone Hydrochloride

8. D-amidone Hydrochloride

9. D-dolophine Hydrochloride

10. S-methadone Hydrochloride

11. Unii-1q1yxa5gyg

12. Esmethadone Hydrochloride

13. Schembl6055296

14. Rel-1017 Hydrochloride

15. Methadone Hydrochloride, (s)-

16. J-501701

17. (6s)-6-(dimethylamino)-4,4-diphenyl-3-heptanone Hcl

18. (r)-dimethyl(1-methyl-4-oxo-3,3-diphenylhexyl)ammoniumchloride

19. 3-heptanone, 6-(dimethylamino)-4,4-diphenyl-, Hydrochloride, (6s)-

20. (6s)-6-(dimethylamino)-4,4-diphenylheptan-3-one, Hydrochloride (1:1)

21. 3-heptanone, 6-(dimethylamino)-4,4-diphenyl-, Hydrochloride (1:1), (6s)-

22. 1082648-41-6

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₈ClNO
Molecular Weight	345.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	345.1859422 g/mol
Monoisotopic Mass	345.1859422 g/mol
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	346
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2