cyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid

C25H47F4N9O6S2 — CID 174799602

IUPACcyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid
SMILESCCCCS(=O)(=O)OF.CCN1C=CN(C)C1.CCN1C=CN(C)C1.CCN1C=CN(C)C1.N#CNC#N.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/3C6H12N2.C4H9FO3S.C2HN3.CHF3O3S/c3*1-3-8-5-4-7(2)6-8;1-2-3-4-9(6,7)8-5;3-1-5-2-4;2-1(3,4)8(5,6)7/h3*4-5H,3,6H2,1-2H3;2-4H2,1H3;5H;(H,5,6,7)
InChIKeyIYZCUUCRCUUEIH-UHFFFAOYSA-N
MW709.83 g/mol
LogP3.00
Rot. Bonds7

About cyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid

cyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid (PubChem CID 174799602) has the molecular formula C25H47F4N9O6S2 and a molecular weight of 709.83 g/mol. Its IUPAC name is cyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namecyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid
PubChem CID174799602
Molecular FormulaC25H47F4N9O6S2
Molecular Weight709.83 g/mol
Exact Mass709.30
IUPAC Namecyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid
SMILESCCCCS(=O)(=O)OF.CCN1C=CN(C)C1.CCN1C=CN(C)C1.CCN1C=CN(C)C1.N#CNC#N.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/3C6H12N2.C4H9FO3S.C2HN3.CHF3O3S/c3*1-3-8-5-4-7(2)6-8;1-2-3-4-9(6,7)8-5;3-1-5-2-4;2-1(3,4)8(5,6)7/h3*4-5H,3,6H2,1-2H3;2-4H2,1H3;5H;(H,5,6,7)
InChIKeyIYZCUUCRCUUEIH-UHFFFAOYSA-N
XLogP3.00
TPSA176.79 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.83
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
CID 175946209
1-ethyl-3-methyl-2H-imidazole;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 171930048
1-ethyl-3-methyl-2H-imidazole;octadecane-1-sulfonic acid
CID 162017919
1-butyl-3-methyl-2H-imidazole;1-ethyl-3-methyl-2H-imidazole;methyl hydrogen sulfate
CID 175297657
1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid
CID 175178099
1-ethyl-3-methyl-2H-imidazole;1H-imidazole;bis(trifluoromethanesulfonic acid)
CID 161057242
2-(3-methyl-2H-imidazol-1-yl)ethanol;trifluoromethanesulfonic acid
CID 174548173
1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382
1-ethyl-3-methyl-2H-imidazole;quinoline;trifluoromethanesulfonic acid
CID 175311505
trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate
CID 87060004
cyanamide;1-ethyl-3-methyl-2H-imidazole
CID 118007414
bis(1-butyl-3-methyl-2H-imidazole);chloromethane;bis(1,3-dibutyl-2H-imidazole);1,3-diethyl-2H-imidazole;tris(1,3-dimethyl-2H-imidazole);ethane;1-ethyl-3-methyl-2H-imidazole;methyl acetate
CID 162283428

Frequently Asked Questions

What is the IUPAC name of cyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid?
The IUPAC name of cyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid (CID 174799602) is cyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for cyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for cyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid is CCCCS(=O)(=O)OF.CCN1C=CN(C)C1.CCN1C=CN(C)C1.CCN1C=CN(C)C1.N#CNC#N.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of cyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid?
The InChIKey is IYZCUUCRCUUEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H12N2.C4H9FO3S.C2HN3.CHF3O3S/c3*1-3-8-5-4-7(2)6-8;1-2-3-4-9(6,7)8-5;3-1-5-2-4;2-1(3,4)8(5,6)7/h3*4-5H,3,6H2,1-2H3;2-4H2,1H3;5H;(H,5,6,7).
What are the key properties of cyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid?
cyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid has a molecular weight of 709.83 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cyanocyanamide;tris(1-ethyl-3-methyl-2H-imidazole);fluoro butane-1-sulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 174799602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).