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AA 31

CAT: 0013-GTR19195986-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195986-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AA 31 is a biochemical compound utilized in research for modulating specific cellular pathways. It is applicable in both in vitro and in vivo studies, particularly within fields such as immunology and inflammation research, to investigate signal transduction mechanisms.
CAS Number
41459-53-4
Smiles
O=P (OCC) (OCC) SCC1CCC[N+]2 (C) CCCCC12
Molecular Formula
C15H31NO3PS
Molecular Weight
336.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

AA 31

structure

CAS Number41459-53-4
PubChem CID191056
IUPAC Name1-(diethoxyphosphorylsulfanylmethyl)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium
Molecular FormulaC15H31NO3PS+
Molecular Weight336.5
XLogP2.4
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count21
Formal Charge1
Complexity372
SMILES
CCOP(=O)(OCC)SCC1CCC[N+]2(C1CCCC2)C
InChI
InChI=1S/C15H31NO3PS/c1-4-18-20(17,19-5-2)21-13-14-9-8-12-16(3)11-7-6-10-15(14)16/h14-15H,4-13H2,1-3H3/q+1
InChIKey
RGBZGILPMBHKDG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AA 31
CAS: 41459-53-4
CID: 191056
Formula: C15H31NO3PS+
MW: 336.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight336.5
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass336.17622702
Monoisotopic Mass336.17622702
Topological Polar Surface Area60.8 Ų
Heavy Atom Count21
Formal Charge1
Complexity372
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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