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Ammonium, hexamethylenebis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(ethylmethyl-, dibromide

PubChem CID
48830
Structure
Ammonium, hexamethylenebis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(ethylmethyl-, dibromide_small.png
Molecular Formula
Synonyms
  • 67011-26-1
  • Ammonium, hexamethylenebis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(ethylmethyl-, dibromide
  • DTXSID10985839
  • N~1~,N~6~-Diethyl-N~1~,N~6~-dimethyl-N~1~,N~6~-bis[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]hexane-1,6-bis(aminium) dibromide
Molecular Weight
722.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ammonium, hexamethylenebis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(ethylmethyl-, dibromide.png

1.2 3D Status

Conformer generation is disallowed since MMFF94s unsupported atom valence, too flexible, mixture or salt, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl-[6-[ethyl-methyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]hexyl]-methyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium;dibromide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C38H78N2.2BrH/c1-13-39(11,33(5)23-25-35-31(3)21-19-27-37(35,7)8)29-17-15-16-18-30-40(12,14-2)34(6)24-26-36-32(4)22-20-28-38(36,9)10;;/h31-36H,13-30H2,1-12H3;2*1H/q+2;;/p-2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

HOIJNIGFTINCKC-UHFFFAOYSA-L
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC[N+](C)(CCCCCC[N+](C)(CC)C(C)CCC1C(CCCC1(C)C)C)C(C)CCC2C(CCCC2(C)C)C.[Br-].[Br-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C38H78Br2N2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

67011-26-1

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
722.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
722.45113 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
720.45318 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
652
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
8
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 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Classification

8.1 ChemIDplus

9 Information Sources

  1. ChemIDplus
    Ammonium, hexamethylenebis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(ethylmethyl-, dibromide
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0067011261
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    N~1~,N~6~-Diethyl-N~1~,N~6~-dimethyl-N~1~,N~6~-bis[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]hexane-1,6-bis(aminium) dibromide
    https://comptox.epa.gov/dashboard/DTXSID10985839
  3. Wikidata
    N~1~,N~6~-Diethyl-N~1~,N~6~-dimethyl-N~1~,N~6~-bis[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]hexane-1,6-bis(aminium) dibromide
    https://www.wikidata.org/wiki/Q82973510
  4. PubChem
CONTENTS