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62120-45-0 molecular structure
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tetradodecylazanium perchlorate

ChemBase ID: 156847
Molecular Formular: C48H100ClNO4
Molecular Mass: 790.7649
Monoisotopic Mass: 789.73408837
SMILES and InChIs

SMILES:
CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.[O-][Cl](=O)(=O)=O
Canonical SMILES:
[O-][Cl](=O)(=O)=O.CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChI:
InChI=1S/C48H100N.ClHO4/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)5/h5-48H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKey:
UPKKOAUGTBGKAS-UHFFFAOYSA-M

Cite this record

CBID:156847 http://www.chembase.cn/molecule-156847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetradodecylazanium perchlorate
IUPAC Traditional name
tetradodecylazanium perchlorate
Synonyms
Tetradodecylammonium perchlorate
十二烷基高氯酸铵
CAS Number
62120-45-0
EC Number
263-416-3
MDL Number
MFCD00043169
Beilstein Number
6469179
PubChem SID
162250984
PubChem CID
3017313

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
87251 external link Add to cart Please log in.
Data Source Data ID
PubChem 3017313 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
116-120 °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
Grade
purum expand Show data source
Linear Formula
[CH3(CH2)10CH2]4N(ClO4) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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