Home > Compound List > Compound details
114041-00-8 molecular structure
click picture or here to close

4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide

ChemBase ID: 158524
Molecular Formular: C46H79IN2
Molecular Mass: 787.03733
Monoisotopic Mass: 786.52879854
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)c1ccc(cc1)/C=C/c1cc[n+](cc1)C.[I-]
Canonical SMILES:
CCCCCCCCCCCCCCCCN(c1ccc(cc1)/C=C/c1cc[n+](cc1)C)CCCCCCCCCCCCCCCC.[I-]
InChI:
InChI=1S/C46H79N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40-48(41-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46-36-34-44(35-37-46)32-33-45-38-42-47(3)43-39-45;/h32-39,42-43H,4-31,40-41H2,1-3H3;1H/q+1;/p-1
InChIKey:
YPGZWUVVEWKKDQ-UHFFFAOYSA-M

Cite this record

CBID:158524 http://www.chembase.cn/molecule-158524.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide
IUPAC Traditional name
4-{2-[4-(dihexadecylamino)phenyl]ethenyl}-1-methylpyridin-1-ium iodide
Synonyms
DiA
4-(p-Dihexadecylaminostyryl)-N-methylpyridinium iodide
CAS Number
114041-00-8
MDL Number
MFCD00132965
PubChem SID
162252660
24893826
PubChem CID
6439243

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D4167 external link Add to cart Please log in.
Data Source Data ID
PubChem 6439243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.002975  LogD (pH = 7.4) 12.562696 
Log P 12.577536  Molar Refractivity 218.1111 cm3
Polarizability 84.92399 Å3 Polar Surface Area 7.12 Å2
Rotatable Bonds 33  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
26-36 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
Storage Temperature
-20°C expand Show data source
Linear Formula
C46H79N2I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D4167 external link
Application
Fluorescent neuronal tracer.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle