CAS 14216-22-9

Chemistry

Chemistry

Also known as: 14216-22-9, N-ethylglucamine, Eglumine, (2r,3r,4r,5s)-6-(ethylamino)hexane-1,2,3,4,5-pentaol, 1-deoxy-1-(ethylamino)-d-glucitol, N-ethyl glucamine

Molecular Formula

C₈H₁₉NO₅

Molecular Weight

209.24 g/mol

InChI Key

IKXCHOUDIPZROZ-LXGUWJNJSA-N

FDA UNII

K94D9J0608

1 2D Structure

CAS 14216-22-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4R,5S)-6-(ethylamino)hexane-1,2,3,4,5-pentol

2.1.2 InChI

InChI=1S/C8H19NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h5-14H,2-4H2,1H3/t5-,6+,7+,8+/m0/s1

2.1.3 InChI Key

IKXCHOUDIPZROZ-LXGUWJNJSA-N

2.1.4 Canonical SMILES

CCNCC(C(C(C(CO)O)O)O)O

2.1.5 Isomeric SMILES

CCNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

K94D9J0608

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 14216-22-9

2. N-ethylglucamine

3. Eglumine

4. (2r,3r,4r,5s)-6-(ethylamino)hexane-1,2,3,4,5-pentaol

5. 1-deoxy-1-(ethylamino)-d-glucitol

6. N-ethyl Glucamine

7. D-glucitol, 1-deoxy-1-(ethylamino)-

8. (2r,3r,4r,5s)-6-(ethylamino)hexane-1,2,3,4,5-pentol

9. K94d9j0608

10. (2r,3r,4r,5s)-6-(ethylamino)-hexane-1,2,3,4,5-pentaol

11. N-ethylglcae

12. Einecs 238-073-8

13. Ethylglucamine

14. Mfcd03789564

15. Unii-k94d9j0608

16. D-n-ethylglucamin

17. D-(-)-n-ethylglucamine

18. Schembl123685

19. Dtxsid30161956

20. N-ethyl-d-glucamine, >=98.0%

21. Zinc2511432

22. Ac8067

23. Akos015915241

24. Ac-17086

25. Ds-16295

26. Am20080320

27. Cs-0151979

28. E0923

29. Glucitol, 1-deoxy-1-(ethylamino)-, D-

30. A807860

31. Q-201461

32. Q27282114

33. 6-(ethylamino)hexane-1,2,3,4,5-pentol;(2r,3r,4r,5s)-6-(ethylamino)hexane-1,2,3,4,5-pentaol

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₉NO₅
Molecular Weight	209.24 g/mol
XLogP3	-2.5
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	209.12632271 g/mol
Monoisotopic Mass	209.12632271 g/mol
Topological Polar Surface Area	113 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	146
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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