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CID 21845243

PubChem CID
21845243
Structure
CID 21845243_small.png
Molecular Formula
Status
Non-live
Molecular Weight
522.4 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21845243.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;iodomethylbenzene;sulfate

2.1.2 InChI

InChI=1S/C12H20N2O.C7H7I.H2O4S/c1-4-14(7-8-15-3)11-5-6-12(13)10(2)9-11;8-6-7-4-2-1-3-5-7;1-5(2,3)4/h5-6,9H,4,7-8,13H2,1-3H3;1-5H,6H2;(H2,1,2,3,4)/p-2

2.1.3 InChIKey

SNJYGGLSUNGQAE-UHFFFAOYSA-L

2.1.4 SMILES

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

2.2 Molecular Formula

C19H27IN2O5S-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
522.4 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
522.06854 g/mol
Property Name
Monoisotopic Mass
Property Value
522.06854 g/mol
Property Name
Topological Polar Surface Area
Property Value
127 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
293
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
3
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS