| CAS Number | 1235355-01-7 |
| Catalog Number | AG009FVF(AGN-PC-0WBNNA) |
| Chemical Name | Dehydropinaverium Bromide |
| IUPAC Name | 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethoxy]ethyl]morpholin-4-ium;bromide |
| InChI | InChI=1S/C26H39BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h5,15,17,21-22H,6-14,16,18H2,1-4H3;1H/q+1;/p-1 |
| InChI Key | MQFABEKDJVJYED-UHFFFAOYSA-M |
| MDL Number | MFCD21363777 |
| Molecular Formula | C26H39Br2NO4 |
| Molecular Weight | 589.4002 |
| SMILES | [Br-].BrC1=C(C=C(C(=C1)OC)OC)C[N+]1(CCOCC1)CCOCCC=1[C@H]2C([C@@H](CC1)C2)(C)C |
| Synonyms | 1235355-01-7,
(1R,5S)-4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethoxy]ethyl]morpholinium Bromide (1:1),
MQFABEKDJVJYED-UHFFFAOYSA-M,
|
| Complexity | 648 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 589.123g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 589.409g/mol |
| Monoisotopic Mass | 587.125g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 36.9A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number