| CAS Number | 945928-17-6 |
| Catalog Number | AG019EIP |
| Chemical Name | 2-(3,6-Bis(dimethylamino)xanthylium-9-yl)-5-(prop-2-yn-1-ylcarbamoyl)benzoate |
| IUPAC Name | 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(prop-2-ynylcarbamoyl)benzoate |
| InChI | InChI=1S/C28H25N3O4/c1-6-13-29-27(32)17-7-10-20(23(14-17)28(33)34)26-21-11-8-18(30(2)3)15-24(21)35-25-16-19(31(4)5)9-12-22(25)26/h1,7-12,14-16H,13H2,2-5H3,(H-,29,32,33,34) |
| InChI Key | DYDBZMFMNBGTIP-UHFFFAOYSA-N |
| MDL Number | MFCD29912899 |
| Molecular Formula | C28H25N3O4 |
| Molecular Weight | 467.5158 |
| SMILES | CN(C=1C=CC2=C(C3=CC=C(C=C3[O+]=C2C1)N(C)C)C1=C(C(=O)[O-])C=C(C=C1)C(NCC#C)=O)C |
| Synonyms | TAMRA alkyne, 5-isomer,
5-Carboxytetramethylrhodamine-propargylamide,
5-TAMRA alkyne,
SCHEMBL16974373,
ACN-041210,
945928-17-6,
BP-23911,
2-(3,6-Bis(dimethylamino)xanthylium-9-yl)-5-(prop-2-yn-1-ylcarbamoyl)benzoate,
2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)-5-(prop-2-yn-1-ylcarbamoyl)benzoate,
2095193-65-8,
|
| Complexity | 1000 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 467.185g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 467.525g/mol |
| Monoisotopic Mass | 467.185g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 84.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number