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CID 29780174

PubChem CID
29780174
Structure
CID 29780174_small.png
Molecular Formula
Status
Non-live
Molecular Weight
260.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29780174.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(cyclohexen-1-yl)ethyl-[(1R)-1-(2-methoxyphenyl)ethyl]azanium

2.1.2 InChI

InChI=1S/C17H25NO/c1-14(16-10-6-7-11-17(16)19-2)18-13-12-15-8-4-3-5-9-15/h6-8,10-11,14,18H,3-5,9,12-13H2,1-2H3/p+1/t14-/m1/s1

2.1.3 InChIKey

XILZSNGYHPCSJS-CQSZACIVSA-O

2.1.4 SMILES

C[C@H](C1=CC=CC=C1OC)[NH2+]CCC2=CCCCC2

2.2 Molecular Formula

C17H26NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
260.4 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
260.201439453 g/mol
Property Name
Monoisotopic Mass
Property Value
260.201439453 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
287
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