| CAS Number | 827320-59-2 |
| Catalog Number | AG004ZWE(AGN-PC-0JE9KU) |
| Chemical Name | 3-Methyl-1-(4-sulfobutyl)-1H-imidazol-3-ium hydrogensulfate |
| IUPAC Name | hydrogen sulfate;4-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid |
| InChI | InChI=1S/C8H14N2O3S.H2O4S/c1-9-5-6-10(8-9)4-2-3-7-14(11,12)13;1-5(2,3)4/h5-6,8H,2-4,7H2,1H3;(H2,1,2,3,4) |
| InChI Key | IEKJIBPFXKAASL-UHFFFAOYSA-N |
| MDL Number | MFCD12761445 |
| Molecular Formula | C8H16N2O7S2 |
| Molecular Weight | 316.3518 |
| SMILES | O=S(CCCCN1C=C[N+](C)=C1)(O)=O.[O-]S(=O)(O)=O |
| Synonyms | 827320-59-2,
3-Methyl-1-(4-sulfobutyl)-1H-imidazol-3-ium hydrogensulfate,
1-butylsulfonic-3-methylimidazolium hydrogensulfate,
1-(4-sulfobutyl)-3-methylimidazolium hydrogen sulfate,
KS-000011ES,
MFCD12761445,
AKOS016845748,
AK134220,
SC-49072,
AX8255771,
1-butylsulfonic-3-methylimidazolium hydrogensulfat,
1-(4-sulfobutyl)-3-methylimidazolium hydrogensulfate,
1-methyl-3-(4-sulfobutyl) imidazolium hydrogen sulfate,
CID11290044,
CID 11290044,
1-Sulfobutyl-3-methylimidazolium hydrogen sulfate,
3-Methyl-1-(4-sulfobutyl)-1H-imidazol-3-iumhydrogensulfate,
|
| Complexity | 336 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 316.04g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 316.343g/mol |
| Monoisotopic Mass | 316.04g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 157A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
8
|
|
Hazard statements
|
H290-H314
|
|
Packing Group
|
Ⅱ
|
|
Precautionary statements
|
P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501
|
|
UN Code
|
UN 3265
|
Certificate of Analysis
Lot Number