1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(3-methoxypropoxy)-2,3-dimethyl-1-oxidopyridin-1-ium

2.1.2 InChI

InChI=1S/C11H17NO3/c1-9-10(2)12(13)6-5-11(9)15-8-4-7-14-3/h5-6H,4,7-8H2,1-3H3

2.1.3 InChI Key

NZQKWDSCDLYKDF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C[N+](=C1C)[O-])OCCCOC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 117977-18-1

2. 4-(3-methoxypropoxy)-2,3-dimethylpyridine-n-oxide

3. 4-(3-methoxypropoxy)-2,3-dimethyl-1-oxidopyridin-1-ium

4. Pyridine,4-(3-methoxypropoxy)-2,3-dimethyl-, 1-oxide

5. Schembl3891060

6. Dtxsid80434162

7. Mfcd06658538

8. Zinc21986059

9. Akos015852517

10. As-49814

11. Ft-0756537

12. N10928

13. 4-(3-methoxypropoxy)-2,3-dimethylpyridine1-oxide

14. 4-(3-methoxypropoxy)-2,3-dimethylpyridine N-oxide

15. Q-101516

16. 4-(3-methoxy-propoxy)-2,3-dimethyl-pyridine N-oxide

17. 4-(3-methoxypropoxy)-2,3-dimethyl-pyridine N-oxide

18. 4-(3-methoxypropoxy)-2,3-dimethylpyridineridine N-oxide

19. 4-(3-methoxypropoxy)-2,3-dimethyl-1-oxo-1lambda~5~-pyridine

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₇NO₃
Molecular Weight	211.26 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	211.12084340 g/mol
Monoisotopic Mass	211.12084340 g/mol
Topological Polar Surface Area	43.9 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	177
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	1

CAS 117977-18-1