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CID 40985277

PubChem CID
40985277
Structure
CID 40985277_small.png
Molecular Formula
Status
Non-live
Molecular Weight
190.30 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40985277.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(R)-cyclopentyl-(4-methylphenyl)methyl]azanium

2.1.2 InChI

InChI=1S/C13H19N/c1-10-6-8-12(9-7-10)13(14)11-4-2-3-5-11/h6-9,11,13H,2-5,14H2,1H3/p+1/t13-/m1/s1

2.1.3 InChIKey

URZWNJHZKXZRGH-CYBMUJFWSA-O

2.1.4 SMILES

CC1=CC=C(C=C1)[C@@H](C2CCCC2)[NH3+]

2.2 Molecular Formula

C13H20N+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
190.30 g/mol
Property Name
XLogP3-AA
Property Value
3
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
190.159574642 g/mol
Property Name
Monoisotopic Mass
Property Value
190.159574642 g/mol
Property Name
Topological Polar Surface Area
Property Value
27.6 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
164
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