An official website of the United States government

CID 52527164

PubChem CID
52527164
Structure
CID 52527164_small.png
Molecular Formula
Status
Non-live
Molecular Weight
358.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52527164.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[[(3S)-1-propan-2-ylpiperidin-1-ium-3-yl]methyl]propanamide

2.1.2 InChI

InChI=1S/C19H27N5O2/c1-14(2)23-10-5-6-15(13-23)12-20-18(25)9-11-24-19(26)16-7-3-4-8-17(16)21-22-24/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3,(H,20,25)/p+1/t15-/m0/s1

2.1.3 InChIKey

OFQWOLQIGXSUGJ-HNNXBMFYSA-O

2.1.4 SMILES

CC(C)[NH+]1CCC[C@H](C1)CNC(=O)CCN2C(=O)C3=CC=CC=C3N=N2

2.2 Molecular Formula

C19H28N5O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
358.5 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
358.22430015 g/mol
Property Name
Monoisotopic Mass
Property Value
358.22430015 g/mol
Property Name
Topological Polar Surface Area
Property Value
78.6 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
536
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