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CID 28528899

PubChem CID
28528899
Structure
CID 28528899_small.png
Molecular Formula
Status
Non-live
Molecular Weight
256.45 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28528899.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-cyclohexyloxypropyl-[(2R)-heptan-2-yl]azanium

2.1.2 InChI

InChI=1S/C16H33NO/c1-3-4-6-10-15(2)17-13-9-14-18-16-11-7-5-8-12-16/h15-17H,3-14H2,1-2H3/p+1/t15-/m1/s1

2.1.3 InChIKey

VKNFFORVVAOYFP-OAHLLOKOSA-O

2.1.4 SMILES

CCCCC[C@@H](C)[NH2+]CCCOC1CCCCC1

2.2 Molecular Formula

C16H34NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
256.45 g/mol
Property Name
XLogP3-AA
Property Value
4.6
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
10
Property Name
Exact Mass
Property Value
256.264039708 g/mol
Property Name
Monoisotopic Mass
Property Value
256.264039708 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
178
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