| CAS Number | 1811539-32-8 |
| Catalog Number | AG01ENK1(AGN-PC-3H45NL) |
| Chemical Name | Janelia Fluor® 549, SE |
| IUPAC Name | 2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate |
| InChI | InChI=1S/C31H25N3O7/c35-27-9-10-28(36)34(27)41-31(39)18-3-6-21(30(37)38)24(15-18)29-22-7-4-19(32-11-1-12-32)16-25(22)40-26-17-20(5-8-23(26)29)33-13-2-14-33/h3-8,15-17H,1-2,9-14H2 |
| InChI Key | DWUIXAGWHCMXHN-UHFFFAOYSA-N |
| MDL Number | MFCD30720900 |
| Molecular Formula | C31H25N3O7 |
| Molecular Weight | 551.5461 |
| SMILES | C1(C2=CC(C(ON3C(=O)CCC3=O)=O)=CC=C2C([O-])=O)=C2C(C=C(N3CCC3)C=C2)=[O+]C2=C1C=CC(N1CCC1)=C2 |
| Synonyms | 1811539-32-8,
2-(3,6-di(azetidin-1-yl)xanthylium-9-yl)-4-(((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)benzoate,
Janelia Fluor 549,SE,
Janelia Fluor(R) 549, SE,
JF 549, NHS,
AKOS030211021,
ACN-041196,
3,6-Di-1-azetidinyl-9-[2-carboxy-5-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]xanthylium, inner salt,
3,6-Di-1-azetidinyl-9-[2-carboxy-5-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]phenyl]xanthylium,innersalt,
DWUIXAGWHCMXHN-UHFFFAOYSA-N,
|
| Complexity | 1230 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 551.169g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 551.555g/mol |
| Monoisotopic Mass | 551.169g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 119A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number