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2498-20-6 molecular structure
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tetrapentylazanium iodide

ChemBase ID: 108031
Molecular Formular: C20H44IN
Molecular Mass: 425.47453
Monoisotopic Mass: 425.25184841
SMILES and InChIs

SMILES:
[I-].CCCCC[N+](CCCCC)(CCCCC)CCCCC
Canonical SMILES:
CCCCC[N+](CCCCC)(CCCCC)CCCCC.[I-]
InChI:
InChI=1S/C20H44N.HI/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;/h5-20H2,1-4H3;1H/q+1;/p-1
InChIKey:
FBLZDUAOBOMSNZ-UHFFFAOYSA-M

Cite this record

CBID:108031 http://www.chembase.cn/molecule-108031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrapentylazanium iodide
IUPAC Traditional name
tetrapentylammonium iodide
Synonyms
TETRAPENTYLAMMONIUM IODIDE
Tetrapentylammonium iodide
Tetra-n-amylammonium iodide
Tetra-n-pentylammonium iodide
四戊基碘化铵
四正庚基碘化铵
CAS Number
2498-20-6
EC Number
219-688-0
MDL Number
MFCD00041980
Beilstein Number
3917412
PubChem SID
162094286
24889035
PubChem CID
17248

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1017036  LogD (pH = 7.4) 3.1017036 
Log P 3.1017036  Molar Refractivity 109.8001 cm3
Polarizability 39.122406 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 16  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134-137 °C expand Show data source
135-139°C expand Show data source
Storage Warning
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (AT) expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
[CH3(CH2)4]4N(I) expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05205816 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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