| CAS Number | 1190105-65-7 |
| Catalog Number | AG008VQK(AGN-PC-0WBNH8) |
| Chemical Name | 2-Pyrrolidinyl Desmorpholinylrocuronium Bromide |
| IUPAC Name | [(2S,3S,5R,8R,9R,10S,13S,14R,16S,17R)-3-hydroxy-10,13-dimethyl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;bromide |
| InChI | InChI=1S/C32H53N2O3.BrH/c1-5-16-34(17-8-9-18-34)28-20-26-24-11-10-23-19-29(36)27(33-14-6-7-15-33)21-32(23,4)25(24)12-13-31(26,3)30(28)37-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24-,25-,26-,27+,28+,29+,30+,31+,32+;/m1./s1 |
| InChI Key | WXZVCMSZGNGDKJ-GYFLCYNPSA-M |
| Molecular Formula | C32H53BrN2O3 |
| Molecular Weight | 593.6788 |
| SMILES | [Br-].CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N5CCCC5)[N+]6(CC=C)CCCC6 |
| Synonyms | 1190105-65-7,
Rocuronium Bromide Impurity 18 (EP impurity E),
2-Pyrrolidinyl Desmorpholinylrocuronium Bromide,
|
| Complexity | 879 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 10 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 592.324g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 593.691g/mol |
| Monoisotopic Mass | 592.324g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 49.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number