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CID 42198429

PubChem CID
42198429
Structure
CID 42198429_small.png
Molecular Formula
Status
Non-live
Molecular Weight
316.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42198429.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(3S)-1-cycloheptylpiperidin-1-ium-3-yl]-2-pyridin-2-ylacetamide

2.1.2 InChI

InChI=1S/C19H29N3O/c23-19(14-16-8-5-6-12-20-16)21-17-9-7-13-22(15-17)18-10-3-1-2-4-11-18/h5-6,8,12,17-18H,1-4,7,9-11,13-15H2,(H,21,23)/p+1/t17-/m0/s1

2.1.3 InChIKey

UCZIBMOEWVYGOW-KRWDZBQOSA-O

2.1.4 SMILES

C1CCCC(CC1)[NH+]2CCC[C@@H](C2)NC(=O)CC3=CC=CC=N3

2.2 Molecular Formula

C19H30N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
316.5 g/mol
Property Name
XLogP3-AA
Property Value
3
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
316.238887589 g/mol
Property Name
Monoisotopic Mass
Property Value
316.238887589 g/mol
Property Name
Topological Polar Surface Area
Property Value
46.4 A^2
Property Name
Heavy Atom Count
Property Value
23
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