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CID 39238317

PubChem CID
39238317
Structure
CID 39238317_small.png
Molecular Formula
Status
Non-live
Molecular Weight
191.29 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39238317.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S)-3-(2,3-dihydroindol-1-yl)butyl]azanium

2.1.2 InChI

InChI=1S/C12H18N2/c1-10(6-8-13)14-9-7-11-4-2-3-5-12(11)14/h2-5,10H,6-9,13H2,1H3/p+1/t10-/m0/s1

2.1.3 InChIKey

NTIWFSCTEMMVGZ-JTQLQIEISA-O

2.1.4 SMILES

C[C@@H](CC[NH3+])N1CCC2=CC=CC=C21

2.2 Molecular Formula

C12H19N2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
191.29 g/mol
Property Name
XLogP3-AA
Property Value
1.9
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
3
Property Name
Exact Mass
Property Value
191.154823615 g/mol
Property Name
Monoisotopic Mass
Property Value
191.154823615 g/mol
Property Name
Topological Polar Surface Area
Property Value
30.9 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
181
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