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Resiquimod
CAS: 144875-48-9 | C17H22N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144875-48-9
Molecular Formula:
C17H22N4O2
Molecular Mass:
314.39 g/mol
Names and Synonyms:
Resiquimod
1H-Imidazo[4,5-c]quinoline-1-ethanol, 4-amino-2-(ethoxymethyl)-α,α-dimethyl-
4-Amino-2-(ethoxymethyl)-α,α-dimethyl-1H-imidazo[4,5-c]quinoline-1-ethanol
S 28463
R 848
Resiquimod
1-[4-Amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
Resimiquimod
4-Amino-2-(ethoxymethyl)-1-(2-hydroxyisobutyl)imidazo[4,5-c]quinoline
1-[4-Amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
Identifiers:
SMILES:
CCOCc1nc2c(=N)[nH]c3ccccc3c2n1CC(C)(C)O
InChI:
InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.39 g/mol | CAS Common Chemistry |
| 314.38900000000007 g/mol | RDKit | |
| 314.174275944 g/mol | RDKit | |
| Canonical SMILES | OC(C)(C)CN1C(=NC=2C(=NC=3C=CC=CC3C21)N)COCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=BXNMTOQRYBFHNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Resiquimod | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 86.92 Ų | RDKit |
| LogP | 2.3044700000000007 | RDKit |
| Molar Refractivity | 89.07220000000004 | RDKit |
