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CID 30842374

PubChem CID
30842374
Structure
CID 30842374_small.png
Molecular Formula
Status
Non-live
Molecular Weight
299.23 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30842374.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2S)-1-[(4-bromophenyl)methyl]piperidin-1-ium-2-yl]ethanol

2.1.2 InChI

InChI=1S/C14H20BrNO/c15-13-6-4-12(5-7-13)11-16-9-2-1-3-14(16)8-10-17/h4-7,14,17H,1-3,8-11H2/p+1/t14-/m0/s1

2.1.3 InChIKey

QPQMTCJYGDZTJX-AWEZNQCLSA-O

2.1.4 SMILES

C1CC[NH+]([C@@H](C1)CCO)CC2=CC=C(C=C2)Br

2.2 Molecular Formula

C14H21BrNO+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
299.23 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
1
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
298.08065 g/mol
Property Name
Monoisotopic Mass
Property Value
298.08065 g/mol
Property Name
Topological Polar Surface Area
Property Value
24.7 A^2
Property Name
Heavy Atom Count
Property Value
17
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
216
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