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856614-13-6 | 1,2,4-Trimethylpyrazolium methylsulfate
CAS No: 856614-13-6 Catalog No: AG004Q6H MDL No:
Product Description
Catalog Number:
AG004Q6H
Chemical Name:
1,2,4-Trimethylpyrazolium methylsulfate
CAS Number:
856614-13-6
Molecular Formula:
C7H14N2O4S
Molecular Weight:
222.2621
IUPAC Name:
methyl sulfate;1,2,4-trimethylpyrazol-2-ium
InChI:
InChI=1S/C6H11N2.CH4O4S/c1-6-4-7(2)8(3)5-6;1-5-6(2,3)4/h4-5H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
InChI Key:
CBKJDTFDVVXSJR-UHFFFAOYSA-M
SMILES:
Cc1c[n+](n(c1)C)C.COS(=O)(=O)[O-]
EC Number:
617-735-3
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.067g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.259g/mol
Monoisotopic Mass:
222.067g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
83.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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