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

ChemBase ID: 297273
Molecular Formular: C25H27IN2S2
Molecular Mass: 546.52975
Monoisotopic Mass: 546.06603887
SMILES and InChIs

SMILES:
C(C[n+]1c(sc2c1cccc2)/C=C/C=C/C=c/1\n(c2ccccc2s1)CCC)C.[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:297273 http://www.chembase.cn/molecule-297273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-propyl-2-[(1E,3E)-5-[(2E)-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-[(1E,3E)-5-[(2E)-3-propyl-1,3-benzothiazol-2-ylidene]penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide
Synonyms
3,3'-Di-n-propylthiadicarbocyanine iodide
CAS Number
53213-94-8
MDL Number
MFCD00075033
PubChem SID
180682804
PubChem CID
5706741

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 5706741 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)
Melting Point
>250°C expand Show data source
Storage Warning
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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