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CID 40501744

PubChem CID
40501744
Structure
CID 40501744_small.png
Molecular Formula
Status
Non-live
Molecular Weight
270.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40501744.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-(2-phenylethyl)azanium

2.1.2 InChI

InChI=1S/C18H23NO/c1-15(7-8-17-9-11-18(20)12-10-17)19-14-13-16-5-3-2-4-6-16/h2-6,9-12,15,19-20H,7-8,13-14H2,1H3/p+1/t15-/m0/s1

2.1.3 InChIKey

WEAKRFXMTSDHLY-HNNXBMFYSA-O

2.1.4 SMILES

C[C@@H](CCC1=CC=C(C=C1)O)[NH2+]CCC2=CC=CC=C2

2.2 Molecular Formula

C18H24NO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
270.4 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
270.185789389 g/mol
Property Name
Monoisotopic Mass
Property Value
270.185789389 g/mol
Property Name
Topological Polar Surface Area
Property Value
36.8 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
242
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