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CID 29266730

PubChem CID
29266730
Structure
CID 29266730_small.png
Molecular Formula
Status
Non-live
Molecular Weight
246.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29266730.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,6R)-2,6-dimethylcyclohexyl]-(3-phenylpropyl)azanium

2.1.2 InChI

InChI=1S/C17H27N/c1-14-8-6-9-15(2)17(14)18-13-7-12-16-10-4-3-5-11-16/h3-5,10-11,14-15,17-18H,6-9,12-13H2,1-2H3/p+1/t14-,15-/m1/s1

2.1.3 InChIKey

JDELXVBZUQTRGQ-HUUCEWRRSA-O

2.1.4 SMILES

C[C@@H]1CCC[C@H](C1[NH2+]CCCC2=CC=CC=C2)C

2.2 Molecular Formula

C17H28N+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
246.4 g/mol
Property Name
XLogP3-AA
Property Value
4.8
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
5
Property Name
Exact Mass
Property Value
246.222174897 g/mol
Property Name
Monoisotopic Mass
Property Value
246.222174897 g/mol
Property Name
Topological Polar Surface Area
Property Value
16.6 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
210
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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