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CID 29348336

PubChem CID
29348336
Structure
CID 29348336_small.png
Molecular Formula
Status
Non-live
Molecular Weight
287.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29348336.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

phenyl-[(2R)-2-(2-pyrrolidin-1-ium-1-ylethyl)piperidin-1-yl]methanone

2.1.2 InChI

InChI=1S/C18H26N2O/c21-18(16-8-2-1-3-9-16)20-14-5-4-10-17(20)11-15-19-12-6-7-13-19/h1-3,8-9,17H,4-7,10-15H2/p+1/t17-/m1/s1

2.1.3 InChIKey

SYWUAQQOCOVUEM-QGZVFWFLSA-O

2.1.4 SMILES

C1CCN([C@H](C1)CC[NH+]2CCCC2)C(=O)C3=CC=CC=C3

2.2 Molecular Formula

C18H27N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
287.4 g/mol
Property Name
XLogP3-AA
Property Value
3.2
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
4
Property Name
Exact Mass
Property Value
287.212338489 g/mol
Property Name
Monoisotopic Mass
Property Value
287.212338489 g/mol
Property Name
Topological Polar Surface Area
Property Value
24.8 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
332
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