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CID 69343264

PubChem CID
69343264
Structure
CID 69343264_small.png
Molecular Formula
Status
Non-live
Molecular Weight
313.5 g/mol
Dates
  • Create:
    2012-12-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 69343264.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N-diethylethanamine;ethyl acetate;methanol;toluene

2.1.2 InChI

InChI=1S/C7H8.C6H15N.C4H8O2.CH4O/c1-7-5-3-2-4-6-7;1-4-7(5-2)6-3;1-3-6-4(2)5;1-2/h2-6H,1H3;4-6H2,1-3H3;3H2,1-2H3;2H,1H3

2.1.3 InChIKey

UNBHCYBINHKSNF-UHFFFAOYSA-N

2.1.4 SMILES

CCN(CC)CC.CCOC(=O)C.CC1=CC=CC=C1.CO

2.2 Molecular Formula

C18H35NO3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
313.5 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
313.26169398 g/mol
Property Name
Monoisotopic Mass
Property Value
313.26169398 g/mol
Property Name
Topological Polar Surface Area
Property Value
49.8A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
119
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
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS