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3475-60-3 molecular structure
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cyanosulfanide; tetrapentylazanium

ChemBase ID: 134499
Molecular Formular: C21H44N2S
Molecular Mass: 356.65246
Monoisotopic Mass: 356.32252042
SMILES and InChIs

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

Cite this record

CBID:134499 http://www.chembase.cn/molecule-134499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyanosulfanide; tetrapentylazanium
IUPAC Traditional name
tetrapentylammonium thiocyanate
Synonyms
Tetrapentylammonium rhodanide
Tetrapentylammonium thiocyanate
四戊基硫氰酸铵
硫氰酸四戊基铵
CAS Number
3475-60-3
MDL Number
MFCD00210106
Beilstein Number
4618551
PubChem SID
162228775
24889039
PubChem CID
3036314

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
88009 external link Add to cart Please log in.
Data Source Data ID
PubChem 3036314 external link

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
46-49 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-32 expand Show data source
Safety Statements
13 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Supplemental Hazard Statements
Contact with acids liberates very toxic gas. expand Show data source
Purity
≥99.0% expand Show data source
Linear Formula
[CH3(CH2)4]4N(N=C=S) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 88009 external link
Application
Ionic liquid at ambient temperature

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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