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55-97-0 molecular structure
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trimethyl[6-(trimethylazaniumyl)hexyl]azanium dibromide

ChemBase ID: 110562
Molecular Formular: C12H30Br2N2
Molecular Mass: 362.188
Monoisotopic Mass: 360.07757297
SMILES and InChIs

SMILES:
[Br-].[Br-].C[N+](C)(C)CCCCCC[N+](C)(C)C
Canonical SMILES:
C[N+](CCCCCC[N+](C)(C)C)(C)C.[Br-].[Br-]
InChI:
InChI=1S/C12H30N2.2BrH/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:
FAPSXSAPXXJTOU-UHFFFAOYSA-L

Cite this record

CBID:110562 http://www.chembase.cn/molecule-110562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trimethyl[6-(trimethylazaniumyl)hexyl]azanium dibromide
IUPAC Traditional name
hexamethonium dibromide
Synonyms
Hexane-1,6-bis(trimethylammonium bromide)
N,N,N,N′,N′,N′-Hexamethylhexamethylenediammonium dibromide
Hexamethonium bromide
HEXAMETHONIUM BROMIDE
CAS Number
55-97-0
EC Number
200-249-7
MDL Number
MFCD00011787
Beilstein Number
3715749
PubChem SID
24874519
162089250
24278459
PubChem CID
5938

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)
Melting Point
282-285 °C (dec.) expand Show data source
RTECS
BQ8575000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Target
AChR 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
≥95.0% (AT) expand Show data source
Salt Data
Bromide expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)3N(Br)(CH2)6N(Br)(CH3)3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215539 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - H0879 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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