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53213-94-8 molecular structure
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3-propyl-2-[5-(3-propyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide

ChemBase ID: 155937
Molecular Formular: C25H27IN2S2
Molecular Mass: 546.52975
Monoisotopic Mass: 546.06603887
SMILES and InChIs

SMILES:
CCC[n+]1c2ccccc2sc1/C=C/C=C/C=c\1/n(c2ccccc2s1)CCC.[I-]
Canonical SMILES:
CCCn1/c(=C/C=C/C=C/c2sc3c([n+]2CCC)cccc3)/sc2c1cccc2.[I-]
InChI:
InChI=1S/C25H27N2S2.HI/c1-3-18-26-20-12-8-10-14-22(20)28-24(26)16-6-5-7-17-25-27(19-4-2)21-13-9-11-15-23(21)29-25;/h5-17H,3-4,18-19H2,1-2H3;1H/q+1;/p-1
InChIKey:
GDEURKKLNUGTDA-UHFFFAOYSA-M

Cite this record

CBID:155937 http://www.chembase.cn/molecule-155937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-propyl-2-[5-(3-propyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide
IUPAC Traditional name
3-propyl-2-[5-(3-propyl-1,3-benzothiazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide
Synonyms
3-Propyl-2-[5-[3-propyl-2(3H)-benzothiazolylidene]-1,3-pentadienyl]benzothiazolium iodide
DiSC3(5)
3,3′-Dipropylthiadicarbocyanine iodide
CAS Number
53213-94-8
MDL Number
MFCD00075033
PubChem SID
162250075
24867277
PubChem CID
6504818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
43608 external link Add to cart Please log in.
Data Source Data ID
PubChem 6504818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5623384  LogD (pH = 7.4) 3.5623384 
Log P 3.5623384  Molar Refractivity 151.4846 cm3
Polarizability 50.399147 Å3 Polar Surface Area 7.12 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF: soluble expand Show data source
Melting Point
245 °C (dec.)(lit.) expand Show data source
Fluorescence
λex 500 nm; λem 705 nm in DMF 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 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
≥98.0% (TLC) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C25H27IN2S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 43608 external link
Other Notes
Transmembrane potential measurements1
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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