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514-73-8 molecular structure
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3-ethyl-2-[5-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide

ChemBase ID: 130424
Molecular Formular: C23H23IN2S2
Molecular Mass: 518.47659
Monoisotopic Mass: 518.03473875
SMILES and InChIs

SMILES:
[I-].s1c2ccccc2n(/c/1=C/C=C/C=C/c1sc2ccccc2[n+]1CC)CC
Canonical SMILES:
CC[n+]1c(/C=C/C=C/C=c/2\sc3c(n2CC)cccc3)sc2c1cccc2.[I-]
InChI:
InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey:
MNQDKWZEUULFPX-UHFFFAOYSA-M

Cite this record

CBID:130424 http://www.chembase.cn/molecule-130424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-2-[5-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide
3-ethyl-2-[(1E,3E)-5-[(2Z)-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide
IUPAC Systematic name
3-ethyl-2-[(1E,3E,5Z)-5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide
IUPAC Traditional name
dithiazanine iodide
3-ethyl-2-[(1E,3E)-5-[(2Z)-3-ethyl-1,3-benzothiazol-2-ylidene]penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide
Synonyms
DTDCI
DiSC2(5)
3-Ethyl-2-[5-(3-ethyl-2(3H)-benzothiazolylidene)-1,3-pentadienyl]benzothiazolium iodide
3,3′-Diethylthiadicarbocyanine iodide
Dithiazanine iodide
3-乙基-2-[5-(3-乙基-2(3H)-苯并噻唑亚基)-1,3-戊二烯]苯并噻唑碘化物
3,3'-二乙基硫二碳碘化氰
CAS Number
514-73-8
EC Number
208-186-7
MDL Number
MFCD00074829
Beilstein Number
3838938
PubChem SID
162224703
24850469
24859507
PubChem CID
5702697
CHEMBL
421701
Chemspider ID
4642986
Wikipedia Title
Dithiazanine_iodide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5172937  LogD (pH = 7.4) 2.5172937 
Log P 2.5172937  Molar Refractivity 142.4366 cm3
Polarizability 46.705452 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)
Apperance
Green crystals expand Show data source
Melting Point
248°C (478.4°F) Decomposes at expand Show data source
249 °C (dec.)(lit.) expand Show data source
Absorption Wavelength
λmax 655 nm expand Show data source
Fluorescence
λex 605 nm; λem 700 nm in phosphate buffer/SDS pH 7.0 expand Show data source
RTECS
DL7060000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 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
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
28-36/37/38 expand Show data source
Safety Statements
26-28-36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P264-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
≥98.5% (HPCE) expand Show data source
Grade
for fluorescence expand Show data source
Compostion
Dye content, 98% expand Show data source
Empirical Formula (Hill Notation)
C23H23IN2S2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 173754 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 32540 external link
Other Notes
Potential sensitive probe. Fluorometric analysis of transferable membrane pores1; Effects of membrane potential on Na cotransports in eel intestinal brush-border membrane vesicles2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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