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Gboxin

CAT: 0127-BUP12568-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12568-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2101315-36-8
Purity
=95%
Smiles
[Cl-].CCc1n(CC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c2ccccc2[n+]1C

Chemical Information

Gboxin
CAS Number2101315-36-8
PubChem CID137628664
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate chloride
Molecular FormulaC22H33ClN2O2
Molecular Weight393.0
Topological Polar Surface Area35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity481
SMILES
CCC1=[N+](C2=CC=CC=C2N1CC(=O)O[C@@H]3C[C@@H](CC[C@H]3C(C)C)C)C.[Cl-]
InChI
InChI=1S/C22H33N2O2.ClH/c1-6-21-23(5)18-9-7-8-10-19(18)24(21)14-22(25)26-20-13-16(4)11-12-17(20)15(2)3;/h7-10,15-17,20H,6,11-14H2,1-5H3;1H/q+1;/p-1/t16-,17+,20-;/m1./s1
InChIKey
UBWVTCCKVGOTBG-VYZBTARASA-M
Chemical Structure
2D Structure
2D structure of Gboxin
CAS: 2101315-36-8
CID: 137628664
Formula: C22H33ClN2O2
MW: 393.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass392.2230560
Monoisotopic Mass392.2230560
Topological Polar Surface Area35.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity481
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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