An official website of the United States government

1,4-Benzenediamine, N4-ethyl-N4-(2-methoxyethyl)-2-methyl-, 4-methylbenzenesulfonate

PubChem CID
159098
Structure
1,4-Benzenediamine, N4-ethyl-N4-(2-methoxyethyl)-2-methyl-, 4-methylbenzenesulfonate_small.png
Molecular Formula
Synonyms
  • 1,4-Benzenediamine, N4-ethyl-N4-(2-methoxyethyl)-2-methyl-, 4-methylbenzenesulfonate
  • 1,4-Benzenediamine, N4-ethyl-N4-(2-methoxyethyl)-2-methyl-,4-methylbenzenesulfonate
  • 87549-66-4
Molecular Weight
379.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,4-Benzenediamine, N4-ethyl-N4-(2-methoxyethyl)-2-methyl-, 4-methylbenzenesulfonate.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

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-methylbenzenesulfonate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C12H20N2O.C7H8O3S/c1-4-14(7-8-15-3)11-5-6-12(13)10(2)9-11;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,9H,4,7-8,13H2,1-3H3;2-5H,1H3,(H,8,9,10)/p-1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

QJNVAFZHBQNXJT-UHFFFAOYSA-M
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CCN(CCOC)C1=CC(=C(C=C1)N)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H27N2O4S-
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

87549-66-4

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
379.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
379.16915352 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
379.16915352 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
104 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
-1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
368
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Classification

6.1 ChemIDplus

7 Information Sources

  1. ChemIDplus
    1,4-Benzenediamine, N4-ethyl-N4-(2-methoxyethyl)-2-methyl-,4-methylbenzenesulfonate
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0087549664
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. PubChem
CONTENTS