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S-Gboxin iodide

CAT: 0862-GW1881-1mgSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0862-GW1881-1mgSize:1 mg
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CAS Number
2101317-21-7
Storage Conditions
-20°C
Hazardous Class
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Chemical Information

S-Gboxin
CAS Number2101317-21-7
PubChem CID137628665
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-3-ium-1-yl]acetate iodide
Molecular FormulaC27H32F3IN2O2
Molecular Weight600.5
Topological Polar Surface Area35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity700
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CN2C3=CC=CC=C3[N+](=C2C4=CC(=CC=C4)C(F)(F)F)C)C(C)C.[I-]
InChI
InChI=1S/C27H32F3N2O2.HI/c1-17(2)21-13-12-18(3)14-24(21)34-25(33)16-32-23-11-6-5-10-22(23)31(4)26(32)19-8-7-9-20(15-19)27(28,29)30;/h5-11,15,17-18,21,24H,12-14,16H2,1-4H3;1H/q+1;/p-1/t18-,21+,24-;/m1./s1
InChIKey
DCAJNAWCJSUZDG-DZJKTSMVSA-M
Chemical Structure
2D Structure
2D structure of S-Gboxin
CAS: 2101317-21-7
CID: 137628665
Formula: C27H32F3IN2O2
MW: 600.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass600.14606
Monoisotopic Mass600.14606
Topological Polar Surface Area35.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity700
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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