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CID 40633346

PubChem CID
40633346
Structure
CID 40633346_small.png
Molecular Formula
Status
Non-live
Molecular Weight
226.40 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 40633346.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-heptan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium

2.1.2 InChI

InChI=1S/C13H23NS/c1-4-5-6-7-12(3)14-10-13-11(2)8-9-15-13/h8-9,12,14H,4-7,10H2,1-3H3/p+1/t12-/m1/s1

2.1.3 InChIKey

DSACYTXUPCJUEN-GFCCVEGCSA-O

2.1.4 SMILES

CCCCC[C@@H](C)[NH2+]CC1=C(C=CS1)C

2.2 Molecular Formula

C13H24NS+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
226.40 g/mol
Property Name
XLogP3-AA
Property Value
4.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
226.16294594 g/mol
Property Name
Monoisotopic Mass
Property Value
226.16294594 g/mol
Property Name
Topological Polar Surface Area
Property Value
44.9 A^2
Property Name
Heavy Atom Count
Property Value
15
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
161
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