| CAS Number | 1184987-92-5 |
| Catalog Number | AG00J14D(AGN-PC-0WRALH) |
| Chemical Name | 1-(2-pyridinylmethyl)-1,4-diazepane tris(4-methylbenzenesulfonate) |
| IUPAC Name | 4-methylbenzenesulfonic acid;1-(pyridin-2-ylmethyl)-1,4-diazepane |
| InChI | InChI=1S/C11H17N3.3C7H8O3S/c1-2-6-13-11(4-1)10-14-8-3-5-12-7-9-14;3*1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4,6,12H,3,5,7-10H2;3*2-5H,1H3,(H,8,9,10) |
| InChI Key | HFRIUEKDABSYOT-UHFFFAOYSA-N |
| MDL Number | MFCD11841230 |
| Molecular Formula | C32H41N3O9S3 |
| Molecular Weight | 707.8776 |
| SMILES | N1CCCN(CC1)Cc1ccccn1.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O |
| Synonyms | 1184987-92-5,
1-(2-Pyridinylmethyl)-1,4-diazepane tris(4-methylbenzenesulfonate),
ZX-CM002899,
MFCD11841230,
1-(Pyridin-2-ylmethyl)-1,4-diazepane tris(p-toluenesulfonate),
1-(Pyridin-2-ylmethyl)-1,4-diazepane tris(4-methylbenzenesulfonate),
1-(Pyridin-2-ylmethyl)-1,4-diazepane tris(p-toluenesulfonate), AldrichCPR,
|
| Complexity | 367 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 707.2g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 47 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 707.872g/mol |
| Monoisotopic Mass | 707.2g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 216A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number