| CAS Number | 1345823-20-2 |
| Catalog Number | AG009CHK(AGN-PC-0WR44X) |
| Chemical Name | CY5-YNE |
| IUPAC Name | (2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate |
| InChI | InChI=1S/C36H43N3O7S2/c1-7-22-37-34(40)17-13-10-14-23-39-31-21-19-27(48(44,45)46)25-29(31)36(5,6)33(39)16-12-9-11-15-32-35(3,4)28-24-26(47(41,42)43)18-20-30(28)38(32)8-2/h1,9,11-12,15-16,18-21,24-25H,8,10,13-14,17,22-23H2,2-6H3,(H2-,37,40,41,42,43,44,45,46) |
| InChI Key | SDCASIAEYVOHMO-UHFFFAOYSA-N |
| MDL Number | MFCD29472577 |
| Molecular Formula | C36H43N3O7S2 |
| Molecular Weight | 693.8725 |
| SMILES | O=S(C1=CC2=C([N+](CC)=C(/C=C/C=C/C=C3N(CCCCCC(NCC#C)=O)C4=C(C=C(S(=O)(O)=O)C=C4)C/3(C)C)C2(C)C)C=C1)([O-])=O |
| Synonyms | Cy5-YNE,
1345823-20-2,
HY-D0820,
MFCD28968782,
CS-5036,
2-((1E,3E,5E)-5-(3,3-dimethyl-1-(6-oxo-6-(prop-2-yn-1-ylamino)hexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate,
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| Complexity | 1570 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 3 |
| Exact Mass | 693.254g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 48 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 693.874g/mol |
| Monoisotopic Mass | 693.254g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 164A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number