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34215-57-1 molecular structure
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3-octadecyl-2-[3-(3-octadecyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium perchlorate

ChemBase ID: 156191
Molecular Formular: C53H85ClN2O6
Molecular Mass: 881.7048
Monoisotopic Mass: 880.60961613
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC[n+]1c2ccccc2oc1/C=C/C=c\1/n(c2ccccc2o1)CCCCCCCCCCCCCCCCCC.[O-][Cl](=O)(=O)=O
Canonical SMILES:
[O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCC[n+]1c(/C=C/C=c/2\oc3c(n2CCCCCCCCCCCCCCCCCC)cccc3)oc2c1cccc2
InChI:
InChI=1S/C53H85N2O2.ClHO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-54-48-40-33-35-42-50(48)56-52(54)44-39-45-53-55(49-41-34-36-43-51(49)57-53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3,4)5/h33-36,39-45H,3-32,37-38,46-47H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKey:
GFZPJHFJZGRWMQ-UHFFFAOYSA-M

Cite this record

CBID:156191 http://www.chembase.cn/molecule-156191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-octadecyl-2-[3-(3-octadecyl-2,3-dihydro-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium perchlorate
IUPAC Traditional name
3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-2-ylidene)prop-1-en-1-yl]-1,3-benzoxazol-3-ium perchlorate
Synonyms
‘DiO’
DiOC18(3)
3,3′-Dioctadecyloxacarbocyanine perchlorate
CAS Number
34215-57-1
MDL Number
MFCD00132951
Beilstein Number
4122771
PubChem SID
24866520
162250329
PubChem CID
5706734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
42367 external link Add to cart Please log in.
Data Source Data ID
PubChem 5706734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 15.104022  LogD (pH = 7.4) 15.104022 
Log P 15.104022  Molar Refractivity 268.3471 cm3
Polarizability 98.141136 Å3 Polar Surface Area 29.49 Å2
Rotatable Bonds 36  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 484 nm; λem 508 nm in 0.1 M phosphate pH 7.0, 25 mM SDS expand Show data source
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
26-36/37/39 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
≥99.0% (TLC) expand Show data source
Grade
for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C53H85ClN2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 42367 external link
Other Notes
For staining living neurons in long-term cultures1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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