| CAS Number | 127274-91-3 |
| Catalog Number | AG000WTH(AGN-PC-0PIIUE) |
| Chemical Name | 2-[5-(1,3-Dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1,3-pentadienyl]-3,3-dimethyl-1-octadecyl-3H-indolium perchlorate |
| IUPAC Name | 2-[5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole;perchlorate |
| InChI | InChI=1S/C61H99N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-52-62-56-48-42-40-46-54(56)60(3,4)58(62)50-38-37-39-51-59-61(5,6)55-47-41-43-49-57(55)63(59)53-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h37-43,46-51H,7-36,44-45,52-53H2,1-6H3;(H,2,3,4,5)/q+1;/p-1 |
| InChI Key | ZQSBJPAQPRVNHU-UHFFFAOYSA-M |
| MDL Number | MFCD00216701 |
| Molecular Formula | C61H99ClN2O4 |
| Molecular Weight | 959.9028 |
| SMILES | Cl(=O)(=O)(=O)[O-].CC1(C(N(C2=CC=CC=C12)CCCCCCCCCCCCCCCCCC)=CC=CC=CC1=[N+](C2=CC=CC=C2C1(C)C)CCCCCCCCCCCCCCCCCC)C |
| Synonyms | 127274-91-3,
3H-Indolium, 2-[5-(1,3-dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-3,3-dimethyl-1-octadecyl-, perchlorate (1:1),
ACMC-20msdz,
CTK0H4197,
FT-0606143,
1,1'-Dioctadecyl-3,3,3',3'-tetramethylindodicarbocyanine perchlorate,
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| Complexity | 1280 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 958.729g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 68 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 959.923g/mol |
| Monoisotopic Mass | 958.729g/mol |
| Rotatable Bond Count | 37 |
| Topological Polar Surface Area | 80.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 3 |
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Certificate of Analysis
Lot Number