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Gardiquimod TFA 2mg

CAT: 0628-A17050-2Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0628-A17050-2Size:2 mg
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CAS Number
1159840-61-5

Chemical Information

Gardiquimod trifluoroacetate
CAS Number1159840-61-5
PubChem CID44592365
IUPAC Name1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)
Molecular FormulaC21H25F6N5O5
Molecular Weight541.4
Topological Polar Surface Area164
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity488
SMILES
CCNCC1=NC2=C(N1CC(C)(C)O)C3=CC=CC=C3N=C2N.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C17H23N5O.2C2HF3O2/c1-4-19-9-13-21-14-15(22(13)10-17(2,3)23)11-7-5-6-8-12(11)20-16(14)18;2*3-2(4,5)1(6)7/h5-8,19,23H,4,9-10H2,1-3H3,(H2,18,20);2*(H,6,7)
InChIKey
XFQPQSJDMJVOBN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gardiquimod trifluoroacetate
CAS: 1159840-61-5
CID: 44592365
Formula: C21H25F6N5O5
MW: 541.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight541.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count5
Exact Mass541.17598789
Monoisotopic Mass541.17598789
Topological Polar Surface Area164 Ų
Heavy Atom Count37
Formal Charge0
Complexity488
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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