| CAS Number | 358727-55-6 |
| Catalog Number | AG00CHJO(AGN-PC-0WNHC1) |
| Chemical Name | 2,4-Bis[8-hydroxy-1,1,7,7-tetramethyljulolidin-9-yl]squaraine |
| IUPAC Name | 7-[2-hydroxy-4-oxo-3-(4,4,10,10-tetramethyl-8-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,9(13)-dien-7-ylidene)cyclobuten-1-yl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-olate |
| InChI | InChI=1S/C36H44N2O4/c1-33(2)9-13-37-15-11-35(5,6)25-27(37)21(33)17-19(29(25)39)23-31(41)24(32(23)42)20-18-22-28-26(30(20)40)36(7,8)12-16-38(28)14-10-34(22,3)4/h17-18,39,41H,9-16H2,1-8H3/p-1 |
| InChI Key | UACUNHLYBGUYBK-UHFFFAOYSA-M |
| MDL Number | MFCD28386094 |
| Molecular Formula | C36H44N2O4 |
| Molecular Weight | 568.7456 |
| SMILES | CC1(C)CCN2CCC(C)(C)C3=CC([C+]4[C+](O)C(C5=C([O-])C6=C7N(CCC6(C)C)CCC(C)(C)C7=C5)=C4O)=C([O-])C1=C23 |
| Synonyms | 2,4-Bis[8-hydroxy-1,1,7,7-tetramethyljulolidin-9-yl]squaraine,
358727-55-6,
AK01050669,
|
| Complexity | 1320 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 567.322g/mol |
| Formal Charge | -1 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 567.75g/mol |
| Monoisotopic Mass | 567.322g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 83.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 7.2 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number