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53336-12-2 molecular structure
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3-propyl-2-[3-(3-propyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide

ChemBase ID: 144888
Molecular Formular: C23H25IN2S2
Molecular Mass: 520.49247
Monoisotopic Mass: 520.05038881
SMILES and InChIs

SMILES:
CCC[n+]1c2ccccc2sc1/C=C/C=c\1/n(c2ccccc2s1)CCC.[I-]
Canonical SMILES:
CCCn1/c(=C/C=C/c2sc3c([n+]2CCC)cccc3)/sc2c1cccc2.[I-]
InChI:
InChI=1S/C23H25N2S2.HI/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23;/h5-15H,3-4,16-17H2,1-2H3;1H/q+1;/p-1
InChIKey:
JGTCEHAVVINOPG-UHFFFAOYSA-M

Cite this record

CBID:144888 http://www.chembase.cn/molecule-144888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-propyl-2-[3-(3-propyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
IUPAC Traditional name
3-propyl-2-[3-(3-propyl-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide
Synonyms
3-Propyl-2-[3-[3-propyl-2(3H)benzothiazolylidene]-1-propenyl]benzothiazolium iodide
DiSC3(3)
3,3′-Dipropylthiacarbocyanine iodide
3,3′-二丙基硫杂羰花青碘化物
CAS Number
53336-12-2
MDL Number
MFCD00013340
Beilstein Number
3842440
PubChem SID
162239100
PubChem CID
16212850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
318434 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0351226  LogD (pH = 7.4) 3.0351226 
Log P 3.0351226  Molar Refractivity 141.166 cm3
Polarizability 46.938553 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)
Melting Point
288 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 559 nm expand Show data source
Fluorescence
λex 559 nm; λem 575 nm in methanol 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
26-37 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% expand Show data source
Empirical Formula (Hill Notation)
C23H25IN2S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 318434 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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