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CID 39112800

PubChem CID
39112800
Structure
CID 39112800_small.png
Molecular Formula
Status
Non-live
Molecular Weight
333.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39112800.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-[3-amino-4-(4-methylpiperidin-1-yl)phenyl]propanoylamino]ethyl-dimethylazanium

2.1.2 InChI

InChI=1S/C19H32N4O/c1-15-8-11-23(12-9-15)18-6-4-16(14-17(18)20)5-7-19(24)21-10-13-22(2)3/h4,6,14-15H,5,7-13,20H2,1-3H3,(H,21,24)/p+1

2.1.3 InChIKey

DJHISQWSWLBLAQ-UHFFFAOYSA-O

2.1.4 SMILES

CC1CCN(CC1)C2=C(C=C(C=C2)CCC(=O)NCC[NH+](C)C)N

2.2 Molecular Formula

C19H33N4O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
333.5 g/mol
Property Name
XLogP3-AA
Property Value
2.2
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
333.26543669 g/mol
Property Name
Monoisotopic Mass
Property Value
333.26543669 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.8 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
380
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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