| CAS Number | 1231958-25-0 |
| Catalog Number | AG019QRM |
| Chemical Name | 1-(azepane-1-carbonyl)-3-methyl-1H-imidazol-3-ium iodide |
| IUPAC Name | azepan-1-yl-(3-methylimidazol-3-ium-1-yl)methanone;iodide |
| InChI | InChI=1S/C11H18N3O.HI/c1-12-8-9-14(10-12)11(15)13-6-4-2-3-5-7-13;/h8-10H,2-7H2,1H3;1H/q+1;/p-1 |
| InChI Key | TZHKJSAXUYBDIE-UHFFFAOYSA-M |
| MDL Number | MFCD11099757 |
| Molecular Formula | C11H18IN3O |
| Molecular Weight | 335.1846 |
| SMILES | [I-].C[N+]1=CN(C(N2CCCCCC2)=O)C=C1 |
| Synonyms | 1-(azepane-1-carbonyl)-3-methyl-1H-imidazol-3-ium iodide,
1231958-25-0,
1-(AZEPAN-1-YLCARBONYL)-3-METHYL-1H-IMIDAZOL-3-IUM IODIDE,
CTK5J2109,
AKOS009318239,
EN300-88233,
Z1981383532,
|
| Complexity | 224 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 335.049g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 335.189g/mol |
| Monoisotopic Mass | 335.049g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 29.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number