| CAS Number | 1190105-67-9 |
| Catalog Number | AG008WTU(AGN-PC-0WH3SV) |
| Chemical Name | 1,2-Dehydro-3-oxo Rocuronium Bromide |
| IUPAC Name | [(5R,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-3-oxo-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;bromide |
| InChI | InChI=1S/C32H49N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,21,23-26,28,30H,1,6-20H2,2-4H3;1H/q+1;/p-1/t23-,24-,25-,26-,28+,30+,31+,32+;/m1./s1 |
| InChI Key | FDZFJGLEXRXQBW-RXNJFAPPSA-M |
| MDL Number | MFCD31562466 |
| Molecular Formula | C32H49BrN2O4 |
| Molecular Weight | 605.6465 |
| SMILES | [Br-].CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4CC(=O)C(=C[C@]4(C)[C@H]3CC[C@]12C)N5CCOCC5)[N+]6(CC=C)CCCC6 |
| Synonyms | 1190105-67-9,
1,2-Dehydro-3-oxo Rocuronium Bromide,
Rocuronium Bromide Impurity 21 (EP impurity H),
|
| Complexity | 995 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 8 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 604.288g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 605.658g/mol |
| Monoisotopic Mass | 604.288g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number