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51876-16-5 molecular structure
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tetraoctylazanium hydrogen sulfate

ChemBase ID: 152149
Molecular Formular: C32H69NO4S
Molecular Mass: 563.95956
Monoisotopic Mass: 563.49473069
SMILES and InChIs

SMILES:
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.OS(=O)(=O)[O-]
Canonical SMILES:
[O-]S(=O)(=O)O.CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChI:
InChI=1S/C32H68N.H2O4S/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-5(2,3)4/h5-32H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
InChIKey:
ZRLVUNNBSSUWAC-UHFFFAOYSA-M

Cite this record

CBID:152149 http://www.chembase.cn/molecule-152149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetraoctylazanium hydrogen sulfate
IUPAC Traditional name
tetraoctylazanium hydrogensulfate
Synonyms
Tetraoctylammonium hydrogen sulfate
四辛基硫酸氢铵
CAS Number
51876-16-5
MDL Number
MFCD04040056
Beilstein Number
4635541
PubChem SID
162246294
24889018
PubChem CID
13794159

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
87981 external link Add to cart Please log in.
Data Source Data ID
PubChem 13794159 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.436527  LogD (pH = 7.4) 8.436527 
Log P 8.436527  Molar Refractivity 165.0121 cm3
Polarizability 61.286617 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 28  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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 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
Purity
≥95.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C32H69NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 87981 external link
Packaging
10 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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