| CAS Number | 2127150-20-1 |
| Catalog Number | AG01ENIB(AGN-PC-3H45MA) |
| Chemical Name | Janelia Fluor® 669, SE |
| IUPAC Name | 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoate |
| InChI | InChI=1S/C34H30F3N3O6SSi/c1-48(2)22-15-18(38-11-3-12-38)5-7-20(22)27(21-8-6-19(16-23(21)48)39-13-4-14-39)28-29(34(44)45)30(35)32(37)33(31(28)36)47-17-26(43)46-40-24(41)9-10-25(40)42/h5-8,15-16H,3-4,9-14,17H2,1-2H3 |
| InChI Key | QFHKALIQFJQJKE-UHFFFAOYSA-N |
| MDL Number | MFCD31619141 |
| Molecular Formula | C34H30F3N3O6SSi |
| Molecular Weight | 693.7642 |
| SMILES | C[Si]1(C2=C/C(=[N+]3CCC3)/C=CC2=C(C2C(C(=O)[O-])=C(F)C(F)=C(SCC(=O)ON3C(=O)CCC3=O)C=2F)C2C1=CC(=CC=2)N1CCC1)C |
| Synonyms | 2127150-20-1,
Janelia Fluor(R) 669, SE,
JF 669, NHS,
AKOS034831585,
1-[7-(1-Azetidinyl)-10-[2-Carboxy-5-[(2-(2,5-dioxopyrrolidin-1-yl)oxy)-2-oxoethyl]thio-3,4,6-trifluorophenyl]-9,9-dimethyl-9-silaanthracen-2(9H)-ylidene]azetidinium, inner salt,
1-[7-(1-Azetidinyl)-10-[2-Carboxy-5-[(2-(2,5-dioxopyrrolidin-1-yl)oxy)-2-oxoethyl]thio-3,4,6-trifluorophenyl]-9,9-dimethyl-9-silaanthracen-2(9H)-ylidene]azetidinium,innersalt,
|
| Complexity | 1460 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 693.158g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 48 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 693.769g/mol |
| Monoisotopic Mass | 693.158g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 135A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number