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SLM 6031434 hydrochloride

CAT: 0926-XAD37934Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-XAD37934Size:50 mg
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CAS Number
1897379-34-8
Smiles
CCCCCCCCOC1=C (C=C (C=C1) C2=NOC (=N2) C3CCCN3C (=N) N) C (F) (F) F.Cl
Molecular Formula
C22H31ClF3N5O2
Molecular Weight
490 g/mol
Controlled
No

Chemical Information

SLM6031434 HCl
CAS Number1897379-34-8
PubChem CID134812833
IUPAC Name(2S)-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
Molecular FormulaC22H31ClF3N5O2
Molecular Weight490.0
Topological Polar Surface Area101
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count33
Formal Charge0
Complexity594
SMILES
CCCCCCCCOC1=C(C=C(C=C1)C2=NOC(=N2)[C@@H]3CCCN3C(=N)N)C(F)(F)F.Cl
InChI
InChI=1S/C22H30F3N5O2.ClH/c1-2-3-4-5-6-7-13-31-18-11-10-15(14-16(18)22(23,24)25)19-28-20(32-29-19)17-9-8-12-30(17)21(26)27;/h10-11,14,17H,2-9,12-13H2,1H3,(H3,26,27);1H/t17-;/m0./s1
InChIKey
YIGAQKBPLMSWOD-LMOVPXPDSA-N
Chemical Structure
2D Structure
2D structure of SLM6031434 HCl
CAS: 1897379-34-8
CID: 134812833
Formula: C22H31ClF3N5O2
MW: 490.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.0
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass489.2118374
Monoisotopic Mass489.2118374
Topological Polar Surface Area101 Ų
Heavy Atom Count33
Formal Charge0
Complexity594
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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