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CID 69570613

PubChem CID
69570613
Structure
CID 69570613_small.png
Molecular Formula
Status
Non-live
Molecular Weight
490.7 g/mol
Dates
  • Create:
    2012-12-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 69570613.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;sulfuric acid;toluene

2.1.2 InChI

InChI=1S/C12H20N2O.2C7H8.H2O4S/c1-4-14(7-8-15-3)11-5-6-12(13)10(2)9-11;2*1-7-5-3-2-4-6-7;1-5(2,3)4/h5-6,9H,4,7-8,13H2,1-3H3;2*2-6H,1H3;(H2,1,2,3,4)

2.1.3 InChIKey

NMLDEXMSVAWASA-UHFFFAOYSA-N

2.1.4 SMILES

CCN(CCOC)C1=CC(=C(C=C1)N)C.CC1=CC=CC=C1.CC1=CC=CC=C1.OS(=O)(=O)O

2.2 Molecular Formula

C26H38N2O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
490.7 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
490.25014349 g/mol
Property Name
Monoisotopic Mass
Property Value
490.25014349 g/mol
Property Name
Topological Polar Surface Area
Property Value
121 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
298
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