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CID 21435711

PubChem CID
21435711
Structure
CID 21435711_small.png
Molecular Formula
Status
Non-live
Molecular Weight
505.4 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21435711.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;4-(iodomethyl)benzenesulfonate

2.1.2 InChI

InChI=1S/C12H20N2O.C7H7IO3S/c1-4-14(7-8-15-3)11-5-6-12(13)10(2)9-11;8-5-6-1-3-7(4-2-6)12(9,10)11/h5-6,9H,4,7-8,13H2,1-3H3;1-4H,5H2,(H,9,10,11)/p-1

2.1.3 InChIKey

KXYRPZPJCIVMSX-UHFFFAOYSA-M

2.1.4 SMILES

CCN(CCOC)C1=CC(=C(C=C1)N)C.C1=CC(=CC=C1CI)S(=O)(=O)[O-]

2.2 Molecular Formula

C19H26IN2O4S-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
505.4 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
505.06580 g/mol
Property Name
Monoisotopic Mass
Property Value
505.06580 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
385
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