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CID 33789432

PubChem CID
33789432
Structure
CID 33789432_small.png
Molecular Formula
Status
Non-live
Molecular Weight
199.31 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 33789432.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-methylbutyl-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]azanium

2.1.2 InChI

InChI=1S/C11H22N2O/c1-5-7-13-11(14)10(4)12-8-6-9(2)3/h5,9-10,12H,1,6-8H2,2-4H3,(H,13,14)/p+1/t10-/m0/s1

2.1.3 InChIKey

XOEIPNWRWLGZAS-JTQLQIEISA-O

2.1.4 SMILES

C[C@@H](C(=O)NCC=C)[NH2+]CCC(C)C

2.2 Molecular Formula

C11H23N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
199.31 g/mol
Property Name
XLogP3-AA
Property Value
1.9
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
199.181038361 g/mol
Property Name
Monoisotopic Mass
Property Value
199.181038361 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.7 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
178
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