An official website of the United States government

CID 39371102

PubChem CID
39371102
Structure
CID 39371102_small.png
Molecular Formula
Status
Non-live
Molecular Weight
272.37 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39371102.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-(pyridin-2-ylmethyl)azanium

2.1.2 InChI

InChI=1S/C16H21N3O/c1-19(2)15-8-6-13(7-9-15)16(20)12-17-11-14-5-3-4-10-18-14/h3-10,16-17,20H,11-12H2,1-2H3/p+1/t16-/m0/s1

2.1.3 InChIKey

PMYJBUHPNGWNJM-INIZCTEOSA-O

2.1.4 SMILES

CN(C)C1=CC=C(C=C1)[C@H](C[NH2+]CC2=CC=CC=N2)O

2.2 Molecular Formula

C16H22N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
272.37 g/mol
Property Name
XLogP3-AA
Property Value
1.2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
272.176287334 g/mol
Property Name
Monoisotopic Mass
Property Value
272.176287334 g/mol
Property Name
Topological Polar Surface Area
Property Value
53 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
264
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