Diethylamine Salicylate

Synopsis, Chemistry

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Also known as: 4419-92-5, Diethylamine 2-hydroxybenzoate, N-ethylethanamine;2-hydroxybenzoic acid, Diethylammonium salicylate, Schembl1070298, Dtxsid20963183

Molecular Formula

C₁₁H₁₇NO₃

Molecular Weight

211.26 g/mol

InChI Key

JGMKRAUEFASZKH-UHFFFAOYSA-N

FDA UNII

5V7PT38BJU

1 2D Structure

Diethylamine Salicylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-ethylethanamine;2-hydroxybenzoic acid

2.1.2 InChI

InChI=1S/C7H6O3.C4H11N/c8-6-4-2-1-3-5(6)7(9)10;1-3-5-4-2/h1-4,8H,(H,9,10);5H,3-4H2,1-2H3

2.1.3 InChI Key

JGMKRAUEFASZKH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCNCC.C1=CC=C(C(=C1)C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

5V7PT38BJU

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Algesal

2.3.2 Depositor-Supplied Synonyms

1. 4419-92-5

2. Diethylamine 2-hydroxybenzoate

3. N-ethylethanamine;2-hydroxybenzoic Acid

4. Diethylammonium Salicylate

5. Schembl1070298

6. Dtxsid20963183

7. Diethylamine Salicylate [mart.]

8. Sb78772

9. Diethylamine Salicylate [who-dd]

10. Ds-14103

11. Db-051194

12. Cs-0187365

13. Ft-0624875

14. D81871

15. 2-hydroxybenzoic Acid--n-ethylethanamine (1/1)

16. A855543

17. Q27262917

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₇NO₃
Molecular Weight	211.26 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	211.12084340 g/mol
Monoisotopic Mass	211.12084340 g/mol
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	144
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2