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CID 30722776

PubChem CID
30722776
Structure
CID 30722776_small.png
Molecular Formula
Status
Non-live
Molecular Weight
353.40 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30722776.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-tert-butyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-diazepan-1-ium-1-yl]acetamide

2.1.2 InChI

InChI=1S/C15H27F3N4O2/c1-14(2,3)20-13(24)10-22-6-4-5-21(7-8-22)9-12(23)19-11-15(16,17)18/h4-11H2,1-3H3,(H,19,23)(H,20,24)/p+1

2.1.3 InChIKey

SRSSEFSGOGOSMH-UHFFFAOYSA-O

2.1.4 SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)CC(=O)NCC(F)(F)F

2.2 Molecular Formula

C15H28F3N4O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
353.40 g/mol
Property Name
XLogP3-AA
Property Value
1.2
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
353.21643563 g/mol
Property Name
Monoisotopic Mass
Property Value
353.21643563 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.9 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
435
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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