1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3/t11-,12+,13+,14+/m0/s1

2.1.3 InChI Key

ZRRNJJURLBXWLL-REWJHTLYSA-N

2.1.4 Canonical SMILES

CCCCCCCCNCC(C(C(C(CO)O)O)O)O

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 23323-37-7

2. N-octyl-d-glucamine

3. N-octylglucamine

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

5. N-n-octyl-d-glucamine

6. D-glucitol, 1-deoxy-1-(octylamino)-

7. 1-octylamino-1-deoxy-d-glucitol

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

9. (2r,3r,4r,5s)-6-(octylamino)-hexane-1,2,3,4,5-pentaol

10. Mfcd00134352

11. 1-deoxy-1-(n-octylamino)-d-glucitol

12. N-octyl Glucamine

13. Einecs 245-582-9

14. Mls006010914

15. Schembl596119

16. Dtxsid70177874

17. Zinc43422681

18. Akos015894276

19. Cs-w009987

20. Ac-19679

21. Ds-18520

22. Smr004701784

23. 1-deoxy-1-(octylamino)-d-glucitol, 98%

24. D70449

25. 323o377

26. W-107408

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₃₁NO₅
Molecular Weight	293.40 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Exact Mass	293.22022309 g/mol
Monoisotopic Mass	293.22022309 g/mol
Topological Polar Surface Area	113 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	218
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

CAS 23323-37-7

CAS 23323-37-7

CHEMISTRY

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