CID 30722776
PubChem CID
30722776
Structure
Molecular Formula
Status
Non-live
Molecular Weight
353.40 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
N-tert-butyl-2-[4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1,4-diazepan-1-ium-1-yl]acetamide
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
SRSSEFSGOGOSMH-UHFFFAOYSA-O
CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)CC(=O)NCC(F)(F)F
C15H28F3N4O2+
Property Name
Property Value
Reference
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
Old substance
Old substance
Old substance
Old substance
CONTENTS