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CID 40501403

PubChem CID
40501403
Structure
CID 40501403_small.png
Molecular Formula
Status
Non-live
Molecular Weight
297.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40501403.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(2S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-1-ium-2-yl]pyridine

2.1.2 InChI

InChI=1S/C19H24N2O/c1-15-12-16(8-9-19(15)22-2)14-21-11-4-3-7-18(21)17-6-5-10-20-13-17/h5-6,8-10,12-13,18H,3-4,7,11,14H2,1-2H3/p+1/t18-/m0/s1

2.1.3 InChIKey

YUCKKKDGPHKCED-SFHVURJKSA-O

2.1.4 SMILES

CC1=C(C=CC(=C1)C[NH+]2CCCC[C@H]2C3=CN=CC=C3)OC

2.2 Molecular Formula

C19H25N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
297.4 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
297.196688425 g/mol
Property Name
Monoisotopic Mass
Property Value
297.196688425 g/mol
Property Name
Topological Polar Surface Area
Property Value
26.6 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
335
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