| CAS Number | 1032678-38-8 |
| Catalog Number | AG0097FB |
| Chemical Name | Cyanine3 NHS ester |
| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoate;chloride |
| InChI | InChI=1S/C34H40N3O4.ClH/c1-33(2)24-14-8-10-16-26(24)35(5)28(33)18-13-19-29-34(3,4)25-15-9-11-17-27(25)36(29)23-12-6-7-20-32(40)41-37-30(38)21-22-31(37)39;/h8-11,13-19H,6-7,12,20-23H2,1-5H3;1H/q+1;/p-1 |
| InChI Key | KWDMHANYPGHTLW-UHFFFAOYSA-M |
| MDL Number | MFCD28505569 |
| Molecular Formula | C34H40ClN3O4 |
| Molecular Weight | 590.1521 |
| SMILES | O=C(ON1C(=O)CCC1=O)CCCCCN1c2ccccc2C(/C/1=C\C=C\C1=[N+](C)c2c(C1(C)C)cccc2)(C)C.[Cl-] |
| Synonyms | Cy3 NHS ester,
Cyanine3 NHS ester,
ACN-041179,
1032678-38-8,
HY-112498,
A8100,
CS-0046152,
2-((E)-3-((E)-1-(6-((2,5-dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)-3,3-dimethylindolin-2-ylidene)prop-1-en-1-yl)-1,3,3-trimethyl-3H-indol-1-ium,
|
| Complexity | 1120 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 589.271g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 590.161g/mol |
| Monoisotopic Mass | 589.271g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 69.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number