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CID 28409918

PubChem CID
28409918
Structure
CID 28409918_small.png
Molecular Formula
Status
Non-live
Molecular Weight
234.32 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28409918.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[amino-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]methylidene]azanium

2.1.2 InChI

InChI=1S/C13H19N3O/c1-9-7-16(8-10(2)17-9)12-5-3-11(4-6-12)13(14)15/h3-6,9-10H,7-8H2,1-2H3,(H3,14,15)/p+1/t9-,10-/m1/s1

2.1.3 InChIKey

KGDMHXWCZCZMIC-NXEZZACHSA-O

2.1.4 SMILES

C[C@@H]1CN(C[C@H](O1)C)C2=CC=C(C=C2)C(=[NH2+])N

2.2 Molecular Formula

C13H20N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
234.32 g/mol
Property Name
XLogP3-AA
Property Value
1.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
234.160637270 g/mol
Property Name
Monoisotopic Mass
Property Value
234.160637270 g/mol
Property Name
Topological Polar Surface Area
Property Value
64.1 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
258
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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