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CID 34064825

PubChem CID
34064825
Structure
CID 34064825_small.png
Molecular Formula
Status
Non-live
Molecular Weight
314.4 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 34064825.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-2-hydroxy-3-(2,3,5-trimethylphenoxy)propyl]-[(1R)-1-phenylethyl]azanium

2.1.2 InChI

InChI=1S/C20H27NO2/c1-14-10-15(2)16(3)20(11-14)23-13-19(22)12-21-17(4)18-8-6-5-7-9-18/h5-11,17,19,21-22H,12-13H2,1-4H3/p+1/t17-,19-/m1/s1

2.1.3 InChIKey

ROYMQBASQYKUEP-IEBWSBKVSA-O

2.1.4 SMILES

CC1=CC(=C(C(=C1)OC[C@@H](C[NH2+][C@H](C)C2=CC=CC=C2)O)C)C

2.2 Molecular Formula

C20H28NO2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
314.4 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
314.212004136 g/mol
Property Name
Monoisotopic Mass
Property Value
314.212004136 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.1 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
330
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