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63893-35-6 molecular structure
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tetradodecylazanium nitrate

ChemBase ID: 158199
Molecular Formular: C48H100N2O3
Molecular Mass: 753.3192
Monoisotopic Mass: 752.77339507
SMILES and InChIs

SMILES:
CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.[N+](=O)([O-])[O-]
Canonical SMILES:
[O-][N+](=O)[O-].CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChI:
InChI=1S/C48H100N.NO3/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;2-1(3)4/h5-48H2,1-4H3;/q+1;-1
InChIKey:
AHQMUYHFUYRUJV-UHFFFAOYSA-N

Cite this record

CBID:158199 http://www.chembase.cn/molecule-158199.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetradodecylazanium nitrate
IUPAC Traditional name
tetradodecylazanium nitrate
Synonyms
Tetradodecylammonium nitrate
四(十二烷基)硝酸铵
CAS Number
63893-35-6
EC Number
264-548-4
MDL Number
MFCD00467971
PubChem SID
162252335
24888736
PubChem CID
3085281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
87252 external link Add to cart Please log in.
Data Source Data ID
PubChem 3085281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 15.549626  LogD (pH = 7.4) 15.549626 
Log P 15.549626  Molar Refractivity 238.6281 cm3
Polarizability 90.83912 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 44  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103-105 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1325 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H228-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 1325 4.1/PG 3 expand Show data source
Purity
≥99.0% expand Show data source
≥99.0% (NT) expand Show data source
Grade
Selectophore™ expand Show data source
Linear Formula
[CH3(CH2)10CH2]4N(NO3) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 87252 external link
Application
Ion-pair suitable for a nitrate-selective field-effect transistor membrane.
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ion-pair suitable for a nitrate-selective field-effect transistor membrane1
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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