| CAS Number | 100068-60-8 |
| Catalog Number | AG0000T5(AGN-PC-0OPE1I) |
| Chemical Name | 3H-Indolium, 2-[7-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl]-3,3-dimethyl-1-octadecyl-, iodide (1:1) |
| 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 |
| MDL Number | MFCD03427788 |
| Molecular Formula | C63H101IN2 |
| Molecular Weight | 1013.3939 |
| SMILES | [I-].CC1(C(N(C2=CC=CC=C12)CCCCCCCCCCCCCCCCCC)=CC=CC=CC=CC1=[N+](C2=CC=CC=C2C1(C)C)CCCCCCCCCCCCCCCCCC)C |
| 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,
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| 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 |
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Certificate of Analysis
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