| CAS Number | 1255717-85-1 |
| Catalog Number | AG00J14B(AGN-PC-0WB6FS) |
| Chemical Name | 1-(3-Phenylpropyl)-1,4-diazepane bis(4-methylbenzenesulfonate) |
| IUPAC Name | 4-methylbenzenesulfonic acid;1-(3-phenylpropyl)-1,4-diazepane |
| InChI | InChI=1S/C14H22N2.2C7H8O3S/c1-2-6-14(7-3-1)8-4-11-16-12-5-9-15-10-13-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,15H,4-5,8-13H2;2*2-5H,1H3,(H,8,9,10) |
| InChI Key | CWFJQBIACKKRJT-UHFFFAOYSA-N |
| MDL Number | MFCD13193847 |
| Molecular Formula | C28H38N2O6S2 |
| Molecular Weight | 562.7411 |
| SMILES | S(O)(=O)(=O)C1C=CC(=CC=1)C.S(O)(=O)(=O)C1C=CC(=CC=1)C.N1(CCNCCC1)CCCC1=CC=CC=C1 |
| Synonyms | 1255717-85-1,
1-(3-Phenylpropyl)-1,4-diazepane bis(4-methylbenzenesulfonate),
ZX-CM002902,
MFCD13193847,
AKOS027426224,
4004620-25G,
4004620-50G,
1-(3-Phenylpropyl)-1,4-diazepane bis(p-toluenesulfonate),
4004620-100G,
1-(3-Phenylpropyl)-1,4-diazepane bis(p-toluenesulfonate), AldrichCPR,
|
| Complexity | 382 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 562.217g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 562.74g/mol |
| Monoisotopic Mass | 562.217g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 141A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number