| CAS Number | 845305-82-0 |
| Catalog Number | AG00IWHM(AGN-PC-0WAZ4N) |
| Chemical Name | 1-Benzyl-4-((1-(tert-butoxycarbonyl)piperidin-4-yl)oxy)pyridin-1-ium bromide |
| IUPAC Name | tert-butyl 4-(1-benzylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate;bromide |
| InChI | InChI=1S/C22H29N2O3.BrH/c1-22(2,3)27-21(25)24-15-11-20(12-16-24)26-19-9-13-23(14-10-19)17-18-7-5-4-6-8-18;/h4-10,13-14,20H,11-12,15-17H2,1-3H3;1H/q+1;/p-1 |
| InChI Key | WDNUUFNTOFLJRA-UHFFFAOYSA-M |
| MDL Number | MFCD28805991 |
| Molecular Formula | C22H29BrN2O3 |
| Molecular Weight | 449.3813 |
| SMILES | [Br-].C(C1=CC=CC=C1)[N+]1=CC=C(C=C1)OC1CCN(CC1)C(=O)OC(C)(C)C |
| Synonyms | 1-benzyl-4-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)pyridin-1-ium bromide,
845305-82-0,
SCHEMBL5211829,
WDNUUFNTOFLJRA-UHFFFAOYSA-M,
AKOS025393324,
KS-00002472,
1-Benzyl-4-[(1-tert-butoxycarbonyl-4-piperidinyl)oxy]pyridinium bromide,
CS-4251,
|
| Complexity | 455 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 448.136g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 449.389g/mol |
| Monoisotopic Mass | 448.136g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 42.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number