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CID 28184406

PubChem CID
28184406
Structure
CID 28184406_small.png
Molecular Formula
Status
Non-live
Molecular Weight
275.4 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28184406.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,6S)-N-(2,6-diethylphenyl)-6-methylpiperidin-1-ium-3-carboxamide

2.1.2 InChI

InChI=1S/C17H26N2O/c1-4-13-7-6-8-14(5-2)16(13)19-17(20)15-10-9-12(3)18-11-15/h6-8,12,15,18H,4-5,9-11H2,1-3H3,(H,19,20)/p+1/t12-,15-/m0/s1

2.1.3 InChIKey

XUGOVJHNRYNDSO-WFASDCNBSA-O

2.1.4 SMILES

CCC1=C(C(=CC=C1)CC)NC(=O)[C@H]2CC[C@@H]([NH2+]C2)C

2.2 Molecular Formula

C17H27N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
275.4 g/mol
Property Name
XLogP3-AA
Property Value
3.2
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
4
Property Name
Exact Mass
Property Value
275.212338489 g/mol
Property Name
Monoisotopic Mass
Property Value
275.212338489 g/mol
Property Name
Topological Polar Surface Area
Property Value
45.7 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
306
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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