An official website of the United States government

CID 39349008

PubChem CID
39349008
Structure
CID 39349008_small.png
Molecular Formula
Status
Non-live
Molecular Weight
271.38 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39349008.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]-(pyridin-3-ylmethyl)azanium

2.1.2 InChI

InChI=1S/C17H22N2O/c1-13(2)17(15-6-8-16(20-3)9-7-15)19-12-14-5-4-10-18-11-14/h4-11,13,17,19H,12H2,1-3H3/p+1/t17-/m0/s1

2.1.3 InChIKey

CMZRPAFWHBYWIY-KRWDZBQOSA-O

2.1.4 SMILES

CC(C)[C@@H](C1=CC=C(C=C1)OC)[NH2+]CC2=CN=CC=C2

2.2 Molecular Formula

C17H23N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
271.38 g/mol
Property Name
XLogP3-AA
Property Value
3.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
271.181038361 g/mol
Property Name
Monoisotopic Mass
Property Value
271.181038361 g/mol
Property Name
Topological Polar Surface Area
Property Value
38.7 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
262
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