693226-64-1 Purity
≥98%
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Specification
The molecular formula is C13H23N3S.
Some synonyms include 847499-72-3, 1-Methyl-3-octyl-1H-imidazol-3-ium thiocyanate, and 1-methyl-3-octyl-imidazolium thiocyanate.
The molecular weight is 253.41 g/mol.
It was first created on December 5, 2007.
The IUPAC name is 1-methyl-3-octylimidazol-1-ium;thiocyanate.
The InChI is InChI=1S/C12H23N2.CHNS/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;2-1-3/h10-12H,3-9H2,1-2H3;3H/q+1;/p-1.
The Canonical SMILES is CCCCCCCCN1C=C[N+](=C1)C.C(#N)[S-].
There are 0 hydrogen bond donor counts.
The topological polar surface area is 33.6Ų.
Yes, the compound is canonicalized.