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14039-00-0 molecular structure
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4-[4-(dimethylamino)phenyl]-2,6-diphenyl-1λ4-thiopyran-1-ylium perchlorate

ChemBase ID: 157322
Molecular Formular: C25H22ClNO4S
Molecular Mass: 467.96448
Monoisotopic Mass: 467.09580687
SMILES and InChIs

SMILES:
CN(C)c1ccc(cc1)c1cc([s+]c(c1)c1ccccc1)c1ccccc1.[O-][Cl](=O)(=O)=O
Canonical SMILES:
[O-][Cl](=O)(=O)=O.CN(c1ccc(cc1)c1cc([s+]c(c1)c1ccccc1)c1ccccc1)C
InChI:
InChI=1S/C25H22NS.ClHO4/c1-26(2)23-15-13-19(14-16-23)22-17-24(20-9-5-3-6-10-20)27-25(18-22)21-11-7-4-8-12-21;2-1(3,4)5/h3-18H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKey:
WPXOZDYAIYMJBU-UHFFFAOYSA-M

Cite this record

CBID:157322 http://www.chembase.cn/molecule-157322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(dimethylamino)phenyl]-2,6-diphenyl-1λ4-thiopyran-1-ylium perchlorate
IUPAC Traditional name
4-[4-(dimethylamino)phenyl]-2,6-diphenyl-1λ4-thiopyran-1-ylium perchlorate
Synonyms
4-[4-(Dimethylamino)phenyl]-2,6-diphenylthiopyrylium perchlorate
Iodide ionophore I
4-[4-(二甲基氨基)苯基]-2,6-二苯基硫代吡喃鎓高氯酸盐
碘离子载体 I
CAS Number
14039-00-0
MDL Number
MFCD00043751
PubChem SID
24882184
162251459
PubChem CID
16217631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
61928 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.6715207  LogD (pH = 7.4) 5.681948 
Log P 5.682098  Molar Refractivity 135.7736 cm3
Polarizability 48.805695 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds 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
Storage Temperature
2-8°C expand Show data source
Grade
Selectophore™ expand Show data source
Quality
function tested expand Show data source
Empirical Formula (Hill Notation)
C25H22ClNO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 61928 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ionophore used in the detection of I- with Ag+ by titration using an inidicator electrode1
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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