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41085-99-8 molecular structure
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2-[3-(3,3-dimethyl-1-octadecyl-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecyl-3H-indol-1-ium perchlorate

ChemBase ID: 151170
Molecular Formular: C59H97ClN2O4
Molecular Mass: 933.86548
Monoisotopic Mass: 932.71368727
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](c2ccccc2C1(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-][Cl](=O)(=O)=O
Canonical SMILES:
[O-][Cl](=O)(=O)=O.CCCCCCCCCCCCCCCCCCN1c2ccccc2C(/C/1=C/C=C/C1=[N+](CCCCCCCCCCCCCCCCCC)c2c(C1(C)C)cccc2)(C)C
InChI:
InChI=1S/C59H97N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKey:
JVXZRNYCRFIEGV-UHFFFAOYSA-M

Cite this record

CBID:151170 http://www.chembase.cn/molecule-151170.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(3,3-dimethyl-1-octadecyl-2,3-dihydro-1H-indol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecyl-3H-indol-1-ium perchlorate
IUPAC Traditional name
2-[3-(3,3-dimethyl-1-octadecylindol-2-ylidene)prop-1-en-1-yl]-3,3-dimethyl-1-octadecylindol-1-ium perchlorate
Synonyms
DiI
1,1′-Dioctadecyl-3,3,3′,3′-tetramethylindocarbocyanine perchlorate
CAS Number
41085-99-8
MDL Number
MFCD00142354
Beilstein Number
8251870
PubChem SID
24866515
162245327
24870519
PubChem CID
5706735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5706735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 18.12517  LogD (pH = 7.4) 18.12566 
Log P 18.125666  Molar Refractivity 285.7715 cm3
Polarizability 106.92843 Å3 Polar Surface Area 6.25 Å2
Rotatable Bonds 36  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF: soluble expand Show data source
DMSO: soluble expand Show data source
methanol: soluble expand Show data source
Melting Point
68 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 549 nm expand Show data source
Fluorescence
λex 550 nm; λem 567 nm in phosphate buffer/SDS pH 7.0 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
97% expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C59H97ClN2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 42364 external link
Biochem/physiol Actions
Lipophilic carbocyanine dye used primarily for optical recordings of membrane voltage and for studies of membrane fluidity. Retrograde stain for neurons; provides intense, long-lasting staining of live neurons in vivo and in vitro.
Other Notes
Lipophilic fluorescent probe for studying membranes1,2
Sigma Aldrich - 468495 external link
Biochem/physiol Actions
Lipophilic carbocyanine dye used primarily for optical recordings of membrane voltage and for studies of membrane fluidity. Retrograde stain for neurons; provides intense, long-lasting staining of live neurons in vivo and in vitro.
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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