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CID 29955645

PubChem CID
29955645
Structure
CID 29955645_small.png
Molecular Formula
Status
Non-live
Molecular Weight
299.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29955645.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methoxy-2-[[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]phenol

2.1.2 InChI

InChI=1S/C18H22N2O2/c1-22-16-8-7-15(18(21)11-16)13-20-10-3-2-6-17(20)14-5-4-9-19-12-14/h4-5,7-9,11-12,17,21H,2-3,6,10,13H2,1H3/p+1/t17-/m0/s1

2.1.3 InChIKey

HMBGMIYYOICRLN-KRWDZBQOSA-O

2.1.4 SMILES

COC1=CC(=C(C=C1)C[NH+]2CCCC[C@H]2C3=CN=CC=C3)O

2.2 Molecular Formula

C18H23N2O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
299.4 g/mol
Property Name
XLogP3-AA
Property Value
2.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
299.175952981 g/mol
Property Name
Monoisotopic Mass
Property Value
299.175952981 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.8 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
339
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS