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CID 20508845

PubChem CID
20508845
Structure
CID 20508845_small.png
Molecular Formula
Status
Non-live
Molecular Weight
696.0 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 20508845.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-N-ethyl-4-N-(2-methoxyethyl)-2-methylbenzene-1,4-diamine;phenylboronic acid

2.1.2 InChI

InChI=1S/C12H20N2O.4C6H7BO2/c1-4-14(7-8-15-3)11-5-6-12(13)10(2)9-11;4*8-7(9)6-4-2-1-3-5-6/h5-6,9H,4,7-8,13H2,1-3H3;4*1-5,8-9H

2.1.3 InChIKey

GBTBGJQQAYVVCV-UHFFFAOYSA-N

2.1.4 SMILES

B(C1=CC=CC=C1)(O)O.B(C1=CC=CC=C1)(O)O.B(C1=CC=CC=C1)(O)O.B(C1=CC=CC=C1)(O)O.CCN(CCOC)C1=CC(=C(C=C1)N)C

2.2 Molecular Formula

C36H48B4N2O9

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
696.0 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
9
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
696.3732018 g/mol
Property Name
Monoisotopic Mass
Property Value
696.3732018 g/mol
Property Name
Topological Polar Surface Area
Property Value
200 A^2
Property Name
Heavy Atom Count
Property Value
51
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
254
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
5
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS