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111692-65-0 | Piperidinium, 1-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-, methylsulfate
CAS No: 111692-65-0 Catalog No: AG0079DF MDL No:
Product Description
Catalog Number:
AG0079DF
Chemical Name:
Piperidinium, 1-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]-, methylsulfate
CAS Number:
111692-65-0
Molecular Formula:
C12H23N3O4S
Molecular Weight:
305.3937
IUPAC Name:
1-methyl-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-1-ium;methyl sulfate
InChI:
InChI=1S/C11H20N3.CH4O4S/c1-10-11(13-9-12-10)8-14(2)6-4-3-5-7-14;1-5-6(2,3)4/h9H,3-8H2,1-2H3,(H,12,13);1H3,(H,2,3,4)/q+1;/p-1
InChI Key:
VPHMXWULKRZBKT-UHFFFAOYSA-M
SMILES:
Cc1[nH]cnc1C[N+]1(C)CCCCC1.COS(=O)(=O)[O-]
Properties
Complexity:
278
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.141g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
305.393g/mol
Monoisotopic Mass:
305.141g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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