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CID 28878023

PubChem CID
28878023
Structure
CID 28878023_small.png
Molecular Formula
Status
Non-live
Molecular Weight
284.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28878023.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-[(1-methylpyrrol-2-yl)methyl]-2-phenyl-2-pyrrolidin-1-ium-1-ylethanamine

2.1.2 InChI

InChI=1S/C18H25N3/c1-20-11-7-10-17(20)14-19-15-18(21-12-5-6-13-21)16-8-3-2-4-9-16/h2-4,7-11,18-19H,5-6,12-15H2,1H3/p+1/t18-/m1/s1

2.1.3 InChIKey

KDNKBDUHQMUATI-GOSISDBHSA-O

2.1.4 SMILES

CN1C=CC=C1CNC[C@H](C2=CC=CC=C2)[NH+]3CCCC3

2.2 Molecular Formula

C18H26N3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
284.4 g/mol
Property Name
XLogP3-AA
Property Value
2.1
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
6
Property Name
Exact Mass
Property Value
284.212672842 g/mol
Property Name
Monoisotopic Mass
Property Value
284.212672842 g/mol
Property Name
Topological Polar Surface Area
Property Value
21.4 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
295
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