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CID 29788519

PubChem CID
29788519
Structure
CID 29788519_small.png
Molecular Formula
Status
Non-live
Molecular Weight
218.36 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29788519.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C15H23N/c1-2-5-12-8-10-14(11-9-12)15(16)13-6-3-4-7-13/h8-11,13,15H,2-7,16H2,1H3/p+1/t15-/m1/s1

2.1.3 InChIKey

UCLAIMWRKIPRQA-OAHLLOKOSA-O

2.1.4 SMILES

CCCC1=CC=C(C=C1)[C@@H](C2CCCC2)[NH3+]

2.2 Molecular Formula

C15H24N+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
218.36 g/mol
Property Name
XLogP3-AA
Property Value
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
4
Property Name
Exact Mass
Property Value
218.190874770 g/mol
Property Name
Monoisotopic Mass
Property Value
218.190874770 g/mol
Property Name
Topological Polar Surface Area
Property Value
27.6 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
188
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