| CAS Number | 187099-99-6 |
| Catalog Number | AG00ALV7(AGN-PC-0QG722) |
| Chemical Name | Sulforhodamine 101 DHPE |
| IUPAC Name | N,N-diethylethanamine;5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylsulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate |
| InChI | InChI=1S/C68H102N3O14PS2.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-62(72)81-50-54(84-63(73)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51-83-86(74,75)82-46-41-69-87(76,77)55-39-40-56(61(49-55)88(78,79)80)64-59-47-52-33-29-42-70-44-31-35-57(65(52)70)67(59)85-68-58-36-32-45-71-43-30-34-53(66(58)71)48-60(64)68;1-4-7(5-2)6-3/h39-40,47-49,54,69H,3-38,41-46,50-51H2,1-2H3,(H-,74,75,78,79,80);4-6H2,1-3H3 |
| InChI Key | DLENCXDZIZEKQI-UHFFFAOYSA-N |
| Molecular Formula | C74H117N4O14PS2 |
| Molecular Weight | 1381.8429 |
| SMILES | O=S(C(C=C1S([O-])(=O)=O)=CC=C1C2=C3C(C4=C(N5CCC4)C(CCC5)=C3)=[O+]C6=C(CCC7)C(N7CCC8)=C8C=C62)(NCCOP(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O)([O-])=O)=O.CC[NH+](CC)CC |
| Synonyms | Sulforhodamine 101 DHPE,
187099-99-6,
CTK8E7960,
RT-015821,
N-(Rhodamine 101 sulfonyl)-1,2-hexadecanoyl-sn-4-phosphoethanolamine, triethylammonium salt,
|
| Complexity | 2580 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1380.775g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 95 |
| Hydrogen Bond Acceptor Count | 17 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1381.858g/mol |
| Monoisotopic Mass | 1380.775g/mol |
| Rotatable Bond Count | 46 |
| Topological Polar Surface Area | 247A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number