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123333-97-1 | 1H-Imidazolium-1-yloxy, 2,5-dihydro-2,3,4,5,5-pentamethyl-2-octyl-, methyl sulfate, hydrate (2:1) (9CI)
CAS No: 123333-97-1 Catalog No: AG000KDH MDL No:
Product Description
Catalog Number:
AG000KDH
Chemical Name:
1H-Imidazolium-1-yloxy, 2,5-dihydro-2,3,4,5,5-pentamethyl-2-octyl-, methyl sulfate, hydrate (2:1) (9CI)
CAS Number:
123333-97-1
Molecular Formula:
C17H35N2O5S+
Molecular Weight:
379.5352
IUPAC Name:
methyl (1,2,4,5,5-pentamethyl-2-octylimidazol-1-ium-1-yl)oxy sulfate
InChI:
InChI=1S/C17H35N2O5S/c1-8-9-10-11-12-13-14-17(5)18-15(2)16(3,4)19(17,6)23-24-25(20,21)22-7/h8-14H2,1-7H3/q+1
InChI Key:
MFJPPGHOIUBFNB-UHFFFAOYSA-N
SMILES:
CCCCCCCCC1(C)N=C(C([N+]1(C)OOS(=O)(=O)OC)(C)C)C
Properties
Complexity:
570
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
379.227g/mol
Formal Charge:
1
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
379.536g/mol
Monoisotopic Mass:
379.227g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
82.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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