| CAS Number | 186205-33-4 |
| Catalog Number | AG00ABNJ(AGN-PC-0QF5LA) |
| Chemical Name | CY2-SE |
| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 6-[2-[(E,3Z)-3-(3-ethyl-1,3-benzoxazol-2-ylidene)prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]hexanoate;iodide |
| InChI | InChI=1S/C29H30N3O6.HI/c1-2-30-21-11-5-7-13-23(21)36-27(30)15-10-16-28-31(22-12-6-8-14-24(22)37-28)20-9-3-4-17-29(35)38-32-25(33)18-19-26(32)34;/h5-8,10-16H,2-4,9,17-20H2,1H3;1H/q+1;/p-1 |
| InChI Key | RQYPAAVMQSMNBY-UHFFFAOYSA-M |
| MDL Number | MFCD29472246 |
| Molecular Formula | C29H30IN3O6 |
| Molecular Weight | 643.4695 |
| SMILES | CC[N+]1=C(/C=C/C=C2OC3=CC=CC=C3N2CCCCCC(ON4C(CCC4=O)=O)=O)OC5=CC=CC=C15.[I-] |
| Synonyms | 2-((1E,3E)-3-(3-(6-((2,5-dioxopyrrolidin-1-yl)oxy)-6-oxohexyl)benzo[d]oxazol-2(3H)-ylidene)prop-1-en-1-yl)-3-ethylbenzo[d]oxazol-3-ium iodide,
186205-33-4,
MFCD29472246,
CY2-SE,
|
| Complexity | 919 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 643.118g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 643.478g/mol |
| Monoisotopic Mass | 643.118g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 93.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number