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85100-77-2 molecular structure
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3-butyl-1-methyl-1H-imidazol-3-ium bromide

ChemBase ID: 798387
Molecular Formular: C8H15BrN2
Molecular Mass: 219.1221
Monoisotopic Mass: 218.04186049
SMILES and InChIs

SMILES:
[n+]1(cn(cc1)C)CCCC.[Br-]
Canonical SMILES:
CCCC[n+]1ccn(c1)C.[Br-]
InChI:
InChI=1S/C8H15N2.BrH/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKey:
KYCQOKLOSUBEJK-UHFFFAOYSA-M

Cite this record

CBID:798387 http://www.chembase.cn/molecule-798387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-butyl-1-methyl-1H-imidazol-3-ium bromide
IUPAC Traditional name
C4mim bromide
Synonyms
1-butyl-3-methylimidazolium bromide
CAS Number
85100-77-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11069 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11069 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) -2.1459775  LogD (pH = 7.4) -2.1459775 
Log P -2.1459775  Molar Refractivity 42.7263 cm3
Polarizability 16.442808 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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