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CID 28308316

PubChem CID
28308316
Structure
CID 28308316_small.png
Molecular Formula
Status
Non-live
Molecular Weight
304.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28308316.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-2-[2-[(2R)-butan-2-yl]phenoxy]butyl]-cyclohexylazanium

2.1.2 InChI

InChI=1S/C20H33NO/c1-4-16(3)19-13-9-10-14-20(19)22-18(5-2)15-21-17-11-7-6-8-12-17/h9-10,13-14,16-18,21H,4-8,11-12,15H2,1-3H3/p+1/t16-,18-/m1/s1

2.1.3 InChIKey

LZOMMCGEERXUJD-SJLPKXTDSA-O

2.1.4 SMILES

CC[C@@H](C)C1=CC=CC=C1O[C@H](CC)C[NH2+]C2CCCCC2

2.2 Molecular Formula

C20H34NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
304.5 g/mol
Property Name
XLogP3-AA
Property Value
5.9
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
8
Property Name
Exact Mass
Property Value
304.264039708 g/mol
Property Name
Monoisotopic Mass
Property Value
304.264039708 g/mol
Property Name
Topological Polar Surface Area
Property Value
25.8 A^2
Property Name
Heavy Atom Count
Property Value
22
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
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