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PSEM 89S

CAT: 0926-LDC91303-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-LDC91303-02Size:50 mg
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CAS Number
1336913-03-1
MDL Number
MFCD31689251
Smiles
COC1=CC (=C (C=C1) OC) C (=O) NC2CN3CCC2CC3.C (=O) (C (F) (F) F) O
Molecular Formula
C18H23F3N2O5
Molecular Weight
404.4 g/mol
Controlled
No

Chemical Information

(S)-2,5-Dimethoxy-N-(quinuclidin-3-yl)benzamide 2,2,2-trifluoroacetate
CAS Number1336913-03-1
PubChem CID134812840
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid
Molecular FormulaC18H23F3N2O5
Molecular Weight404.4
Topological Polar Surface Area88.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity452
SMILES
COC1=CC(=C(C=C1)OC)C(=O)N[C@@H]2CN3CCC2CC3.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C16H22N2O3.C2HF3O2/c1-20-12-3-4-15(21-2)13(9-12)16(19)17-14-10-18-7-5-11(14)6-8-18;3-2(4,5)1(6)7/h3-4,9,11,14H,5-8,10H2,1-2H3,(H,17,19);(H,6,7)/t14-;/m1./s1
InChIKey
GLKCNNXBIUCCJJ-PFEQFJNWSA-N
Chemical Structure
2D Structure
2D structure of (S)-2,5-Dimethoxy-N-(quinuclidin-3-yl)benzamide 2,2,2-trifluoroacetate
CAS: 1336913-03-1
CID: 134812840
Formula: C18H23F3N2O5
MW: 404.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass404.15590632
Monoisotopic Mass404.15590632
Topological Polar Surface Area88.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity452
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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