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Hexocyclium metilsulfate

CAT: 0931-T27539-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T27539-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
115-63-9
Target
Others, AChR
Related Pathways
Neuroscience, Others
Bioactivity
Hexocyclium metilsulfate has anti-gastric secretory effects in humans.
Smiles
O=S(=O)([O-])OC.OC(C=1C=CC=CC1)(CN2CC[N+](C)(C)CC2)C3CCCCC3
Molecular Formula
C21H36N2O5S
Molecular Weight
428.59
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tral

Hexocyclium methyl sulfate is a member of phenylethanolamines, an ethanolamine sulfate salt and a piperazinium salt.

CAS Number115-63-9
PubChem CID101587
IUPAC Name1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol;methyl sulfate
Molecular FormulaC21H36N2O5S
Molecular Weight428.6
Topological Polar Surface Area98.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity453
SMILES
C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C.COS(=O)(=O)[O-]
InChI
InChI=1S/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
NSILVESQCSUIAJ-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Tral
CAS: 115-63-9
CID: 101587
Formula: C21H36N2O5S
MW: 428.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass428.23449343
Monoisotopic Mass428.23449343
Topological Polar Surface Area98.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity453
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

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MBS5777249Hexocyclium metilsulfate
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MBS5772745Difenzoquat metilsulfate
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HY-108171AHexocyclium (methylsulfate)
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