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CID 53414742

PubChem CID
53414742
Structure
CID 53414742_small.png
Molecular Formula
Status
Non-live
Molecular Weight
221.73 g/mol
Dates
  • Create:
    2011-10-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53414742.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[2-(dimethylamino)ethyl]-1,4-diazepan-5-one;hydrochloride

2.1.2 InChI

InChI=1S/C9H19N3O.ClH/c1-11(2)7-8-12-6-5-10-4-3-9(12)13;/h10H,3-8H2,1-2H3;1H

2.1.3 InChIKey

OIVUOSWBIKQXDD-UHFFFAOYSA-N

2.1.4 SMILES

CN(C)CCN1CCNCCC1=O.Cl

2.2 Molecular Formula

C9H20ClN3O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
221.73 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
221.1294900 g/mol
Property Name
Monoisotopic Mass
Property Value
221.1294900 g/mol
Property Name
Topological Polar Surface Area
Property Value
35.6 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
170
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS