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108083-23-4 molecular structure
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N,N-dicyclohexyl-2-[(2-{[(dicyclohexylcarbamoyl)methoxy]methyl}-2-ethylhexyl)oxy]acetamide

ChemBase ID: 156220
Molecular Formular: C37H66N2O4
Molecular Mass: 602.93094
Monoisotopic Mass: 602.5022586
SMILES and InChIs

SMILES:
CCCCC(CC)(COCC(=O)N(C1CCCCC1)C1CCCCC1)COCC(=O)N(C1CCCCC1)C1CCCCC1
Canonical SMILES:
CCCCC(COCC(=O)N(C1CCCCC1)C1CCCCC1)(COCC(=O)N(C1CCCCC1)C1CCCCC1)CC
InChI:
InChI=1S/C37H66N2O4/c1-3-5-26-37(4-2,29-42-27-35(40)38(31-18-10-6-11-19-31)32-20-12-7-13-21-32)30-43-28-36(41)39(33-22-14-8-15-23-33)34-24-16-9-17-25-34/h31-34H,3-30H2,1-2H3
InChIKey:
MVPCBDWXPBIVGD-UHFFFAOYSA-N

Cite this record

CBID:156220 http://www.chembase.cn/molecule-156220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-dicyclohexyl-2-[(2-{[(dicyclohexylcarbamoyl)methoxy]methyl}-2-ethylhexyl)oxy]acetamide
IUPAC Traditional name
N,N-dicyclohexyl-2-[(2-{[(dicyclohexylcarbamoyl)methoxy]methyl}-2-ethylhexyl)oxy]acetamide
Synonyms
ETH 2137
5-Butyl-5-ethyl-N,N,N′,N′-tetracyclohexyl-3,7-dioxaazelaic diamide
N,N,N′,N′-Tetracyclohexyl(2-butyl-2-ethyltrimethylenedioxy)diacetamide
Lithium ionophore IV
5-丁基-5-乙基-N,N,N′,N′-四环己基-3,7-二氧杂壬二酸二酰胺
N,N,N′,N′四环己基(2-丁基-2-乙基三亚甲基二氧基)二乙酰胺
锂离子载体 IV
CAS Number
108083-23-4
MDL Number
MFCD00077937
Beilstein Number
6455135
PubChem SID
162250358
PubChem CID
558006

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
62561 external link Add to cart Please log in.
Data Source Data ID
PubChem 558006 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.45893  H Acceptors
H Donor LogD (pH = 5.5) 8.321351 
LogD (pH = 7.4) 8.321351  Log P 8.321351 
Molar Refractivity 175.5419 cm3 Polarizability 69.76105 Å3
Polar Surface Area 59.08 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
24.8 °F expand Show data source
-4 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1206 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-22-38-50/53-65-67 expand Show data source
Safety Statements
16-61-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H304-H315-H336-H410 expand Show data source
GHS Precautionary statements
P210-P261-P273-P301 + P310-P331-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1206 3/PG 2 expand Show data source
Grade
Selectophore™ expand Show data source
Quality
function tested expand Show data source
Empirical Formula (Hill Notation)
C37H66N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 62561 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ionophore used for the determination of Li+/Na+-concentration ratios in blood serum (therapeutical Li+-range) with solvent polymeric membrane electrodes1
Physical form
solution in 0.5 mL heptane
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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