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CID 51603041

PubChem CID
51603041
Structure
CID 51603041_small.png
Molecular Formula
Status
Non-live
Molecular Weight
200.30 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51603041.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2S)-butan-2-yl]-2-piperazin-4-ium-1-ylacetamide

2.1.2 InChI

InChI=1S/C10H21N3O/c1-3-9(2)12-10(14)8-13-6-4-11-5-7-13/h9,11H,3-8H2,1-2H3,(H,12,14)/p+1/t9-/m0/s1

2.1.3 InChIKey

LBYYAPDSZMMRDD-VIFPVBQESA-O

2.1.4 SMILES

CC[C@H](C)NC(=O)CN1CC[NH2+]CC1

2.2 Molecular Formula

C10H22N3O+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
200.30 g/mol
Property Name
XLogP3-AA
Property Value
0.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
200.176287334 g/mol
Property Name
Monoisotopic Mass
Property Value
200.176287334 g/mol
Property Name
Topological Polar Surface Area
Property Value
49 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
178
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