| CAS Number | 177332-37-5 |
| Catalog Number | AG002596(AGN-PC-07Y478) |
| Chemical Name | Acridinium NHS ester |
| IUPAC Name | [4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate |
| InChI | InChI=1S/C28H23N2O6.CHF3O3S/c1-29-22-8-4-2-6-20(22)27(21-7-3-5-9-23(21)29)28(34)35-19-13-10-18(11-14-19)12-17-26(33)36-30-24(31)15-16-25(30)32;2-1(3,4)8(5,6)7/h2-11,13-14H,12,15-17H2,1H3;(H,5,6,7)/q+1;/p-1 |
| InChI Key | NFDRKKHKYOEOLR-UHFFFAOYSA-M |
| MDL Number | MFCD00797661 |
| Molecular Formula | C29H23F3N2O9S |
| Molecular Weight | 632.5611 |
| SMILES | C[N+]1=C2C(C=CC=C2)=C(C(OC3=CC=C(CCC(ON4C(CCC4=O)=O)=O)C=C3)=O)C5=C1C=CC=C5.FC(F)(S(=O)([O-])=O)F |
| Synonyms | Acridinium C2 NHS Ester,
177332-37-5,
SCHEMBL12096566,
C28H23N2O6.CF3O3S,
1599AH,
J-011270,
4-(2-Succinimidyl-oxycarbonylethyl)-phenyl-10-acridinium-9-carboxylate Triflurormethyl Sulfonate,
Acridinium, 9-[[4-[3-[(2,5-dioxo-1-pyrrolidinyl)oxy]-3-oxopropyl]phenoxy]carbonyl]-10-methyl-, 1,1,1-trifluoromethanesulfonate (1:1),
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| Complexity | 958 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 632.108g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 44 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 632.563g/mol |
| Monoisotopic Mass | 632.108g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 159A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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