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Henan 8204

PubChem CID
128091
Structure
Henan 8204_small.png
Henan 8204_3D_Structure.png
Molecular Formula
Synonyms
  • Henan 8204
  • Henan-8204
  • 102390-96-5
  • 2,6-Dichloro-4-(2-(4-((2,3,4-trimethoxyphenyl)methyl)-1-piperazinyl)-1-((trimethylsilyl)oxy)ethyl)benzenamine dihydrochloride
  • 1-(2,3,4-Trimethoxybenzyl)-4-(alpha-trimethylsilyloxy-2-(4-amino-3',5'-dichlorophenyl)ethyl)piperazine dihydrochloride
Molecular Weight
615.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Henan 8204.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,6-dichloro-4-[2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-1-trimethylsilyloxyethyl]aniline;dihydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C25H37Cl2N3O4Si.2ClH/c1-31-21-8-7-17(24(32-2)25(21)33-3)15-29-9-11-30(12-10-29)16-22(34-35(4,5)6)18-13-19(26)23(28)20(27)14-18;;/h7-8,13-14,22H,9-12,15-16,28H2,1-6H3;2*1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

VFYBPFNXPHHIQS-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

COC1=C(C(=C(C=C1)CN2CCN(CC2)CC(C3=CC(=C(C(=C3)Cl)N)Cl)O[Si](C)(C)C)OC)OC.Cl.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C25H39Cl4N3O4Si
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

102390-96-5

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 1-(2,3,4-trimethoxybenzyl)-4-(alpha-trimethylsilyloxy-2-(4-amino-3',5'-dichlorophenyl)ethyl)piperazine dihydrochloride
  • 8204
  • Henan 8204
  • Henan-8204

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
615.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
615.143444 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
613.146394 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
69.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
626
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
1
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

7 Classification

7.1 MeSH Tree

7.2 ChemIDplus

7.3 EPA DSSTox Classification

8 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    2,6-Dichloro-4-(2-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}-1-[(trimethylsilyl)oxy]ethyl)aniline--hydrogen chloride (1/2)
    https://comptox.epa.gov/dashboard/DTXSID90907453
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. Wikidata
    2,6-Dichloro-4-(2-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}-1-[(trimethylsilyl)oxy]ethyl)aniline--hydrogen chloride (1/2)
    https://www.wikidata.org/wiki/Q82876482
  4. PubChem
  5. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
CONTENTS