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61545-99-1 molecular structure
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1-methyl-3-octyl-1H-imidazol-3-ium bromide

ChemBase ID: 798320
Molecular Formular: C12H23BrN2
Molecular Mass: 275.22842
Monoisotopic Mass: 274.10446075
SMILES and InChIs

SMILES:
[n+]1(cn(cc1)C)CCCCCCCC.[Br-]
Canonical SMILES:
CCCCCCCC[n+]1ccn(c1)C.[Br-]
InChI:
InChI=1S/C12H23N2.BrH/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-12H,3-9H2,1-2H3;1H/q+1;/p-1
InChIKey:
URVSXZLUUCVGQM-UHFFFAOYSA-M

Cite this record

CBID:798320 http://www.chembase.cn/molecule-798320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-octyl-1H-imidazol-3-ium bromide
IUPAC Traditional name
1-octyl-3-methylimidazolium bromide
Synonyms
1-octyl-3-methylimidazolium bromide
CAS Number
61545-99-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10912 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10912 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.36770278  LogD (pH = 7.4) -0.36770278 
Log P -0.36770278  Molar Refractivity 61.1303 cm3
Polarizability 23.823328 Å3 Polar Surface Area 8.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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