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Chemistry

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Also known as: Valethamate ion, Valethamate cation, 16376-74-2, D64s64qvx7, Murel, N,n-diethyl-n-methyl-2-(3-methyl-2-phenylvaleryloxy)ethylammonium

Molecular Formula

C₁₉H₃₂NO₂+

Molecular Weight

306.5 g/mol

InChI Key

UPPMZCXMQRVMME-UHFFFAOYSA-N

FDA UNII

D64S64QVX7

1 2D Structure

Valethamate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium

2.1.2 InChI

InChI=1S/C19H32NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,16,18H,6-8,14-15H2,1-5H3/q+1

2.1.3 InChI Key

UPPMZCXMQRVMME-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC

2.2 Other Identifiers

2.2.1 UNII

D64S64QVX7

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Epidosin

2. N,n-diethyl-n-methyl-2-(3-methyl-2-phenylvaleryloxy)ethylammonium Bromide

3. Valethamate Bromide

2.3.2 Depositor-Supplied Synonyms

1. Valethamate Ion

2. Valethamate Cation

3. 16376-74-2

4. D64s64qvx7

5. Murel

6. N,n-diethyl-n-methyl-2-(3-methyl-2-phenylvaleryloxy)ethylammonium

7. Ethanaminium, N,n-diethyl-n-methyl-2-((3-methyl-1-oxo-2-phenylpentyl)oxy)-

8. N,n-diethyl-n-methyl-2-((3-methyl-1-oxo-2-phenylpentyl)oxy)ethanaminium

9. Epidosan

10. Ncgc00185757-01

11. Unii-d64s64qvx7

12. Letamate

13. Velamate

14. Elist

15. Release V

16. Valethamate [who-dd]

17. Schembl249537

18. Chembl2111176

19. Dtxsid40859155

20. Chebi:135303

21. Diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium

22. Db13497

23. Q27276155

24. Diethyl-methyl-[2-(3-methyl-2-phenyl-pentanoyl)oxyethyl]ammonium

25. N,n-diethyl-n-methyl-2-[(3-methyl-2-phenylpentanoyl)oxy]ethan-1-aminium

26. Ammonium, Diethyl(2-hydroxyethyl)methyl-, 3-methyl-2-phenylvalerate (ester) (8ci)

27. Ethanaminium, N,n-diethyl-n-methyl-2-[(3-methyl-1-oxo-2-phenylpentyl)oxy]-, Bromide

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₃₂NO₂+
Molecular Weight	306.5 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	10
Exact Mass	306.243304264 g/mol
Monoisotopic Mass	306.243304264 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	22
Formal Charge	1
Complexity	319
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1