| CAS Number | 57489-85-7 |
| Catalog Number | AG01EIAR |
| Chemical Name | 1-aminopyrazin-1-ium 2,4,6-trimethylbenzene-1-sulfonate |
| IUPAC Name | pyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate |
| InChI | InChI=1S/C9H12O3S.C4H6N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;5-7-3-1-6-2-4-7/h4-5H,1-3H3,(H,10,11,12);1-4H,(H2,5,6)/q;+1/p-1 |
| InChI Key | KNWAYNBWEPGRHO-UHFFFAOYSA-M |
| MDL Number | MFCD30528525 |
| Molecular Formula | C13H17N3O3S |
| Molecular Weight | 295.3574 |
| SMILES | CC1=CC(C)=C(S([O-])(=O)=O)C(C)=C1.N[N+]1=CC=NC=C1 |
| Synonyms | 1-Aminopyrazin-1-ium 2,4,6-trimethylbenzenesulfonate,
57489-85-7,
SCHEMBL1693952,
KNWAYNBWEPGRHO-UHFFFAOYSA-M,
MFCD30528445,
1-amino-pyrazinium mesitylenesulfonate,
AKOS030623174,
DS-19954,
AX8333345,
2,4,6-Trimethyl-benzenesulfonate1-amino-pyrazin-1-ium,
1-aminopyrazin-1-ium 2,4,6-trimethylbenzene-1-sulfonate,
|
| Complexity | 289 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 295.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 295.357g/mol |
| Monoisotopic Mass | 295.099g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number