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161097-76-3 molecular structure
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(6-bromohexyl)triethylazanium bromide

ChemBase ID: 162903
Molecular Formular: C12H27Br2N
Molecular Mass: 345.15748
Monoisotopic Mass: 343.05102387
SMILES and InChIs

SMILES:
[Br-].C(CCCCCBr)[N+](CC)(CC)CC
Canonical SMILES:
BrCCCCCC[N+](CC)(CC)CC.[Br-]
InChI:
InChI=1S/C12H27BrN.BrH/c1-4-14(5-2,6-3)12-10-8-7-9-11-13;/h4-12H2,1-3H3;1H/q+1;/p-1
InChIKey:
SUPZNVBPHMFWPG-UHFFFAOYSA-M

Cite this record

CBID:162903 http://www.chembase.cn/molecule-162903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-bromohexyl)triethylazanium bromide
IUPAC Traditional name
(6-bromohexyl)triethylazanium bromide
Synonyms
6-Bromo-N,N,N-triethyl-1-hexanaminium Bromide
6-Bromohexyltriethylammonium Bromide
CAS Number
161097-76-3
PubChem SID
162257038
PubChem CID
46780898

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B684435 external link Add to cart
PubChem 46780898 external link
Data Source Data ID Price
TRC
B684435 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780898 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5852984  LogD (pH = 7.4) -0.5852984 
Log P -0.5852984  Molar Refractivity 81.1863 cm3
Polarizability 26.883879 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetonitrile expand Show data source
DMSO expand Show data source
Apperance
Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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