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278603-08-0 molecular structure
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1-benzyl-3-hexadecyl-2-methyl-1H-imidazol-3-ium iodide

ChemBase ID: 155004
Molecular Formular: C27H45IN2
Molecular Mass: 524.56407
Monoisotopic Mass: 524.26274745
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCC[n+]1ccn(c1C)Cc1ccccc1.[I-]
Canonical SMILES:
CCCCCCCCCCCCCCCC[n+]1ccn(c1C)Cc1ccccc1.[I-]
InChI:
InChI=1S/C27H45N2.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-23-24-29(26(28)2)25-27-20-17-16-18-21-27;/h16-18,20-21,23-24H,3-15,19,22,25H2,1-2H3;1H/q+1;/p-1
InChIKey:
RVWOHCBHAGBLLT-UHFFFAOYSA-M

Cite this record

CBID:155004 http://www.chembase.cn/molecule-155004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-hexadecyl-2-methyl-1H-imidazol-3-ium iodide
IUPAC Traditional name
3-benzyl-1-hexadecyl-2-methylimidazol-1-ium iodide
Synonyms
1-Benzyl-3-cetyl-2-methylimidazolium iodide
NH125
NH125
CAS Number
278603-08-0
MDL Number
MFCD07370143
PubChem SID
162249142
PubChem CID
10436839

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10436839 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5524807  LogD (pH = 7.4) 4.5524807 
Log P 4.5524807  Molar Refractivity 137.7573 cm3
Polarizability 49.99432 Å3 Polar Surface Area 8.81 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: >20 mg/mL expand Show data source
Apperance
white to off-white solid expand Show data source
Melting Point
88.2-94.9 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Target
Others expand Show data source
Purity
≥98% (HPLC) expand Show data source
Salt Data
Free Base expand Show data source
Empirical Formula (Hill Notation)
C27H45IN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N2162 external link
Analysis Note
IC50 = 60 nM for eEF-2 kinase vs protein kinase C (IC50= 7.5 μM), protein kinase A (IC50= 80 μM), and calmodulin-dependent kinase II IC50 > 100 μM).
Biochem/physiol Actions
NH125 is a novel plant histidine kinase inhibitor and selective mammalian eurkaryotic elongation factor-2 kinase (eEF-2K).
Packaging
Packaged under nitrogen.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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