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CID 28876623

PubChem CID
28876623
Structure
CID 28876623_small.png
Molecular Formula
Status
Non-live
Molecular Weight
278.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28876623.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(3R)-1-benzylpyrrolidin-1-ium-3-yl]amino]benzonitrile

2.1.2 InChI

InChI=1S/C18H19N3/c19-12-16-8-4-5-9-18(16)20-17-10-11-21(14-17)13-15-6-2-1-3-7-15/h1-9,17,20H,10-11,13-14H2/p+1/t17-/m1/s1

2.1.3 InChIKey

CRMXAMKSRUCLBL-QGZVFWFLSA-O

2.1.4 SMILES

C1C[NH+](C[C@@H]1NC2=CC=CC=C2C#N)CC3=CC=CC=C3

2.2 Molecular Formula

C18H20N3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
278.4 g/mol
Property Name
XLogP3-AA
Property Value
3.9
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
4
Property Name
Exact Mass
Property Value
278.165722651 g/mol
Property Name
Monoisotopic Mass
Property Value
278.165722651 g/mol
Property Name
Topological Polar Surface Area
Property Value
40.3 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
366
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