3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate

C25H38F3IO9S — CID 11787331

IUPAC3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate
SMILESC1COCCOCCOCCOCCOCCO1.CC(C)(C)C#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H14I.C12H24O6.CHF3O3S/c1-12(2,3)9-10-13-11-7-5-4-6-8-11;1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2-1(3,4)8(5,6)7/h4-8H,1-3H3;1-12H2;(H,5,6,7)/q+1;;/p-1
InChIKeyNTQCZMZZIAODLP-UHFFFAOYSA-M
MW698.53 g/mol
LogP0.10
Rot. Bonds1

About 3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate

3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate (PubChem CID 11787331) has the molecular formula C25H38F3IO9S and a molecular weight of 698.53 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate.

Molecular Properties

Compound Name3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate
PubChem CID11787331
Molecular FormulaC25H38F3IO9S
Molecular Weight698.53 g/mol
Exact Mass698.12
IUPAC Name3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate
SMILESC1COCCOCCOCCOCCOCCO1.CC(C)(C)C#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H14I.C12H24O6.CHF3O3S/c1-12(2,3)9-10-13-11-7-5-4-6-8-11;1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2-1(3,4)8(5,6)7/h4-8H,1-3H3;1-12H2;(H,5,6,7)/q+1;;/p-1
InChIKeyNTQCZMZZIAODLP-UHFFFAOYSA-M
XLogP0.10
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.53
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate?
The IUPAC name of 3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate (CID 11787331) is 3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate.
What is the SMILES notation for 3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate?
The canonical SMILES for 3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate is C1COCCOCCOCCOCCOCCO1.CC(C)(C)C#C[I+]c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate?
The InChIKey is NTQCZMZZIAODLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14I.C12H24O6.CHF3O3S/c1-12(2,3)9-10-13-11-7-5-4-6-8-11;1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2-1(3,4)8(5,6)7/h4-8H,1-3H3;1-12H2;(H,5,6,7)/q+1;;/p-1.
What are the key properties of 3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate?
3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate has a molecular weight of 698.53 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate is sourced from PubChem (CID 11787331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).