CAS 99010-63-6

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Also known as: 99010-63-6, 1-(2-methylpropyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium, Imiquimod related compound b, Hrf2wx8ept, Desamino imiquimod n-oxide, Desaminoimiquimod n-oxide

Molecular Formula

C₁₄H₁₅N₃O

Molecular Weight

241.29 g/mol

InChI Key

RBKTVDLDAPUNMV-UHFFFAOYSA-N

FDA UNII

HRF2WX8EPT

1 2D Structure

CAS 99010-63-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-methylpropyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium

2.1.2 InChI

InChI=1S/C14H15N3O/c1-10(2)7-16-9-15-12-8-17(18)13-6-4-3-5-11(13)14(12)16/h3-6,8-10H,7H2,1-2H3

2.1.3 InChI Key

RBKTVDLDAPUNMV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CN1C=NC2=C1C3=CC=CC=C3[N+](=C2)[O-]

2.2 Other Identifiers

2.2.1 UNII

HRF2WX8EPT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 99010-63-6

2. 1-(2-methylpropyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium

3. Imiquimod Related Compound B

4. Hrf2wx8ept

5. Desamino Imiquimod N-oxide

6. Desaminoimiquimod N-oxide

7. 1-isobutyl-1h-imidazo(4,5-c)quinoline N-oxide

8. 1-(2-methylpropyl)-5-oxidoimidazo(4,5-c)quinolin-5-ium

9. 1h-imidazo(4,5-c)quinoline, 1-(2-methylpropyl)-, 5-oxide

10. 1-isobutyl-1h-imidazo[4,5-c]quinoline 5-oxide (desaminoimiquimod N-oxide)

11. Unii-hrf2wx8ept

12. Schembl3192664

13. 1-(2-methylpropyl)-1h-imidazo[4,5-c]quinoline 5-oxide

14. Dtxsid70474153

15. Zda01063

16. Imiquimod Related Compound B [usp]

17. Zinc36468064

18. Ac-31040

19. Cs-0154219

20. Imiquimod Related Compound B [usp-rs]

21. 1-isobutyl-1h-imidazo[4,5-c]quinolin-5-oxide

22. 1-isobutyl-1h-imidazo [4,5-c]quinolin-5-oxide

23. Imiquimod Related Compound B [usp Impurity]

24. 1-(2-methylpropyl)-1h-imidazo[4,5-c]quinolin-5-ium-5-olate

2.4 Create Date

2006-10-28

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₅N₃O
Molecular Weight	241.29 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	241.121512110 g/mol
Monoisotopic Mass	241.121512110 g/mol
Topological Polar Surface Area	43.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	297
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

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