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CID 42077049

PubChem CID
42077049
Structure
CID 42077049_small.png
Molecular Formula
Status
Non-live
Molecular Weight
204.33 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42077049.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[(2,5-dimethylphenyl)methyl]piperidin-1-ium

2.1.2 InChI

InChI=1S/C14H21N/c1-11-6-7-12(2)13(9-11)10-14-5-3-4-8-15-14/h6-7,9,14-15H,3-5,8,10H2,1-2H3/p+1/t14-/m0/s1

2.1.3 InChIKey

QBBQTOVJTJIJHS-AWEZNQCLSA-O

2.1.4 SMILES

CC1=CC(=C(C=C1)C)C[C@@H]2CCCC[NH2+]2

2.2 Molecular Formula

C14H22N+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
204.33 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
0
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
204.175224706 g/mol
Property Name
Monoisotopic Mass
Property Value
204.175224706 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.6 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
190
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