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AN3199

CAT: 0127-BUP20628-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20628-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2741481-51-4
Purity
=98%
Smiles
O=C(CC(C(O)=O)(O)CC(O)=O)O.O=C(CC(C(O)=O)(O)CC(O)=O)O.[C@@H]1(C2=CC=CN=C2)CC=CCN1

Chemical Information

Anatabine (dicitrate)
CAS Number2741481-51-4
PubChem CID146014424
IUPAC Namebis(2-hydroxypropane-1,2,3-tricarboxylic acid);3-[(2S)-1,2,3,6-tetrahydropyridin-2-yl]pyridine
Molecular FormulaC22H28N2O14
Molecular Weight544.5
Topological Polar Surface Area289
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Heavy Atom Count38
Formal Charge0
Complexity393
SMILES
C1C=CCN[C@@H]1C2=CN=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C10H12N2.2C6H8O7/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,6,8,10,12H,5,7H2;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t10-;;/m0../s1
InChIKey
CGVRSINYLOUBAU-XRIOVQLTSA-N
Chemical Structure
2D Structure
2D structure of Anatabine (dicitrate)
CAS: 2741481-51-4
CID: 146014424
Formula: C22H28N2O14
MW: 544.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Exact Mass544.15405357
Monoisotopic Mass544.15405357
Topological Polar Surface Area289 Ų
Heavy Atom Count38
Formal Charge0
Complexity393
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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