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60-25-3 molecular structure
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trimethyl[6-(trimethylazaniumyl)hexyl]azanium dichloride

ChemBase ID: 102508
Molecular Formular: C12H30Cl2N2
Molecular Mass: 273.286
Monoisotopic Mass: 272.17860433
SMILES and InChIs

SMILES:
[Cl-].[Cl-].C[N+](C)(C)CCCCCC[N+](C)(C)C
Canonical SMILES:
C[N+](CCCCCC[N+](C)(C)C)(C)C.[Cl-].[Cl-]
InChI:
InChI=1S/C12H30N2.2ClH/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
InChIKey:
PYIHTIJNCRKDBV-UHFFFAOYSA-L

Cite this record

CBID:102508 http://www.chembase.cn/molecule-102508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethyl[6-(trimethylazaniumyl)hexyl]azanium dichloride
IUPAC Traditional name
hexamethonium dichloride
Synonyms
Hexane-1,6-bis[trimethylammonium chloride]
HEXAMETHONIUM CHLORIDE
Hexamethonium dichloride
N,N,N,N′,N′,N′-Hexamethyl-1,6-hexanediaminium dichloride
N,N,N,N′,N′,N′-Hexamethylhexamethylenediammonium dichloride
Hexamethonium chloride
CAS Number
60-25-3
EC Number
200-465-1
MDL Number
MFCD00031563
Beilstein Number
3714806
PubChem SID
162090274
24277842
PubChem CID
93550

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 93550 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -6.6493993  LogD (pH = 7.4) -6.6493993 
Log P -6.6493993  Molar Refractivity 88.5464 cm3
Polarizability 25.790108 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
ethanol: soluble expand Show data source
H2O: soluble expand Show data source
Apperance
white solid (hygroscopic) expand Show data source
Melting Point
289-292°C expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
RTECS
BQ8650000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... CHRNA1(1134), CHRNA10(57053), CHRNA2(1135), CHRNA3(1136), CHRNA4(1137), CHRNA5(1138), CHRNA6(8973), CHRNA7(1139), CHRNA9(55584), CHRNB1(1140), CHRNB2(1141), CHRNB3(1142), CHRNB4(1143) expand Show data source
Purity
~99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H2138 external link
Biochem/physiol Actions
Preferentially blocks nicotinic receptors at autonomic ganglia; crosses blood-brain barrier only at high doses.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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