| CAS Number | 29574-21-8 |
| Catalog Number | AG00BJWM(AGN-PC-0WOHTC) |
| Chemical Name | 1-Benzyl-3,5,7-triaza-1-azoniaadamantane bromide |
| IUPAC Name | 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;bromide |
| InChI | InChI=1S/C13H19N4.BrH/c1-2-4-13(5-3-1)6-17-10-14-7-15(11-17)9-16(8-14)12-17;/h1-5H,6-12H2;1H/q+1;/p-1 |
| InChI Key | YJMKPGPWDHCYCD-UHFFFAOYSA-M |
| MDL Number | MFCD00957962 |
| Molecular Formula | C13H19BrN4 |
| Molecular Weight | 311.2208 |
| SMILES | [N@@]12C[N+](C[N@](C2)C3)(CC4=CC=CC=C4)C[N@]3C1.[Br-] |
| Synonyms | Roslin 2,
29574-21-8,
1-Benzyl-3,5,7-triaza-1-azoniaadamantane bromide,
C13H19BrN4,
AOB4096,
SYN5076,
AS-16442,
CID10519060,
CID 10519060,
|
| Complexity | 257 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 310.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 311.227g/mol |
| Monoisotopic Mass | 310.079g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 9.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number