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Home Indole and Oxindoles 100068-60-8
100068-60-8,MFCD03427788
Catalog No.:AA0000QD
100068-60-8 | 2-(7-(3,3-Dimethyl-1-octadecylindolin-2-ylidene)hepta-1,3,5-trien-1-yl)-3,3-dimethyl-1-octadecyl-3H-indol-1-ium iodide
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Price(USD)
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25mg
95%
in stock  
$593.00   $415.00
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Technical Information
Catalog Number:
AA0000QD
Chemical Name:
2-(7-(3,3-Dimethyl-1-octadecylindolin-2-ylidene)hepta-1,3,5-trien-1-yl)-3,3-dimethyl-1-octadecyl-3H-indol-1-ium iodide
CAS Number:
100068-60-8
Molecular Formula:
C63H101IN2
Molecular Weight:
1013.3939
MDL Number:
MFCD03427788
IUPAC Name:
2-[7-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-octadecylindole;iodide
InChI:
InChI=1S/C63H101N2.HI/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3;1H/q+1;/p-1
InChI Key:
JLIOTPLALDYAEH-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCCCCCCCN1c2ccccc2C(C1=CC=CC=CC=CC1=[N+](CCCCCCCCCCCCCCCCCC)c2c(C1(C)C)cccc2)(C)C.[I-]
Properties
Computed Properties
 
Complexity:
1260  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1012.701g/mol
Formal Charge:
0
Heavy Atom Count:
66  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1013.419g/mol
Monoisotopic Mass:
1012.701g/mol
Rotatable Bond Count:
38  
Topological Polar Surface Area:
6.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
4  

Synonyms
 
100068-60-8 
1,1-DIOCTADECYL-3,3,3,3-TETRAMETHYLINDOTRICARBOCYANINE IODIDE 
2-(7-(3,3-Dimethyl-1-octadecylindolin-2-ylidene)hepta-1,3,5-trien-1-yl)-3,3-dimethyl-1-octadecyl-3H-indol-1-ium iodide 
1,1'-dioctadecyl-3,3,3',3'-tetramethylindotricarbocyanine iodide 
Literature
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