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CID 28181175

PubChem CID
28181175
Structure
CID 28181175_small.png
Molecular Formula
Status
Non-live
Molecular Weight
261.38 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 28181175.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,6R)-N-ethyl-6-methyl-N-(2-methylphenyl)piperidin-1-ium-3-carboxamide

2.1.2 InChI

InChI=1S/C16H24N2O/c1-4-18(15-8-6-5-7-12(15)2)16(19)14-10-9-13(3)17-11-14/h5-8,13-14,17H,4,9-11H2,1-3H3/p+1/t13-,14+/m1/s1

2.1.3 InChIKey

UIHZQAUCXRMUAH-KGLIPLIRSA-O

2.1.4 SMILES

CCN(C1=CC=CC=C1C)C(=O)[C@H]2CC[C@H]([NH2+]C2)C

2.2 Molecular Formula

C16H25N2O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
261.38 g/mol
Property Name
XLogP3-AA
Property Value
2.5
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
3
Property Name
Exact Mass
Property Value
261.196688425 g/mol
Property Name
Monoisotopic Mass
Property Value
261.196688425 g/mol
Property Name
Topological Polar Surface Area
Property Value
36.9 A^2
Property Name
Heavy Atom Count
Property Value
19
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
305
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