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CID 28455274

PubChem CID
28455274
Structure
CID 28455274_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 28455274.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,3S)-3-methylcyclohexyl]-(2-phenylethyl)azanium

2.1.2 InChI

InChI=1S/C15H23N/c1-13-6-5-9-15(12-13)16-11-10-14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3/p+1/t13-,15+/m0/s1

2.1.3 InChIKey

YKXNFZBSNDUJGO-DZGCQCFKSA-O

2.1.4 SMILES

C[C@H]1CCC[C@H](C1)[NH2+]CCC2=CC=CC=C2

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
16.6 A^2
Property Name
Heavy Atom Count
Property Value
16
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
184
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