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Molecule
Imiquimod
CAS: 99011-02-6 · C14H16N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99011-02-6
- Molecular Formula
- C14H16N4
- Molecular Mass
- 240.31 g/mol
Identifiers
CAS Registry Number
99011-02-6
SMILES
CC(C)Cn1cnc2c(=N)[nH]c3ccccc3c21
InChI Key
DOUYETYNHWVLEO-UHFFFAOYSA-N
InChI
InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)
Names and Synonyms
- Imiquimod Common Name
- 1H-Imidazo[4,5-c]quinolin-4-amine, 1-(2-methylpropyl)- Synonym
- 1-(2-Methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine Synonym
- S 26308 Synonym
- R 837 Synonym
- Imiquimod Synonym
- Aldara Synonym
- 1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-amine Synonym
- Beselna Synonym
- TMX 101 Synonym
- Zyclara Synonym
- Keravort Synonym
- 1-(2-Methylpropyl)imidazo[4,5-c]quinolin-4-amine Synonym
- 1-Isobutyl-1H-imidazo[4,5-c]quinolin-4-ylamine Synonym
- Zartra Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.31 g/mol | CAS Common Chemistry |
| 241.318 g/mol | chempirical lib | |
| Canonical SMILES | N1=CN(C2=C1C(=NC=3C=CC=CC32)N)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=DOUYETYNHWVLEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 292-294 °C | CAS Common Chemistry |
| Name | Imiquimod | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 57.46 Ų | RDKit |
| LogP | 2.6530700000000005 | RDKit |
| 2.6531 | RDKit | |
| Molar Refractivity | 72.28240000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 240.13749651199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 240.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H16N4.
