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103225-02-1 molecular structure
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octadecyl pyridine-4-carboxylate

ChemBase ID: 131839
Molecular Formular: C24H41NO2
Molecular Mass: 375.58784
Monoisotopic Mass: 375.31372956
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)c1ccncc1
Canonical SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)c1ccncc1
InChI:
InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-24(26)23-18-20-25-21-19-23/h18-21H,2-17,22H2,1H3
InChIKey:
VXDJNEIVBJLMMZ-UHFFFAOYSA-N

Cite this record

CBID:131839 http://www.chembase.cn/molecule-131839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octadecyl pyridine-4-carboxylate
IUPAC Traditional name
octadecyl pyridine-4-carboxylate
Synonyms
Octadecyl isonicotinate
Proton ionophore IV
ETH 1778
Hydrogen ionophore IV
异烟酸十八烷基酯
质子离子载体 IV
氢离子载体 IV
CAS Number
103225-02-1
MDL Number
MFCD00144461
Beilstein Number
5969390
PubChem SID
24890121
162226116
PubChem CID
517813

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 517813 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.3036  LogD (pH = 7.4) 8.306869 
Log P 8.3069105  Molar Refractivity 114.214 cm3
Polarizability 45.18397 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds 19  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
Selectophore™ expand Show data source
Empirical Formula (Hill Notation)
C24H41NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 95296 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Neutral hydrogen ion ionophore for solvent polymeric membrane electrodes, used in pH sensors e.g. for gastroenterological applications1,2
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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