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CID 29153677

PubChem CID
29153677
Structure
CID 29153677_small.png
Molecular Formula
Status
Non-live
Molecular Weight
310.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29153677.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-N-methyl-N-(2-phenylethyl)-1-(pyridin-2-ylmethyl)piperidin-1-ium-3-amine

2.1.2 InChI

InChI=1S/C20H27N3/c1-22(15-12-18-8-3-2-4-9-18)20-11-7-14-23(17-20)16-19-10-5-6-13-21-19/h2-6,8-10,13,20H,7,11-12,14-17H2,1H3/p+1/t20-/m0/s1

2.1.3 InChIKey

XKDIQPVNWJSOHU-FQEVSTJZSA-O

2.1.4 SMILES

CN(CCC1=CC=CC=C1)[C@H]2CCC[NH+](C2)CC3=CC=CC=N3

2.2 Molecular Formula

C20H28N3+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
310.5 g/mol
Property Name
XLogP3-AA
Property Value
3.3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
310.228322906 g/mol
Property Name
Monoisotopic Mass
Property Value
310.228322906 g/mol
Property Name
Topological Polar Surface Area
Property Value
20.6 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
327
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