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CID 51696346

PubChem CID
51696346
Structure
CID 51696346_small.png
Molecular Formula
Status
Non-live
Molecular Weight
363.27 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51696346.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S)-3-(2-bromophenoxy)-2-hydroxypropyl]-bis[(2S)-2-hydroxypropyl]azanium

2.1.2 InChI

InChI=1S/C15H24BrNO4/c1-11(18)7-17(8-12(2)19)9-13(20)10-21-15-6-4-3-5-14(15)16/h3-6,11-13,18-20H,7-10H2,1-2H3/p+1/t11-,12-,13-/m0/s1

2.1.3 InChIKey

UACNSABIGZXIHA-AVGNSLFASA-O

2.1.4 SMILES

C[C@@H](C[NH+](C[C@H](C)O)C[C@@H](COC1=CC=CC=C1Br)O)O

2.2 Molecular Formula

C15H25BrNO4+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
363.27 g/mol
Property Name
XLogP3-AA
Property Value
1.5
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
362.09670 g/mol
Property Name
Monoisotopic Mass
Property Value
362.09670 g/mol
Property Name
Topological Polar Surface Area
Property Value
74.4 A^2
Property Name
Heavy Atom Count
Property Value
21
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
272
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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