1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate

C11H10F3IN2O3S — CID 139045013

IUPAC1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc[n+]([I-][n+]2ccccc2)cc1
InChIInChI=1S/C10H10IN2.CHF3O3S/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1
InChIKeyDUFBCFFKRZUFDK-UHFFFAOYSA-M
MW434.18 g/mol
LogP-2.37
Rot. Bonds2

About 1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate

1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 139045013) has the molecular formula C11H10F3IN2O3S and a molecular weight of 434.18 g/mol. Its IUPAC name is 1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID139045013
Molecular FormulaC11H10F3IN2O3S
Molecular Weight434.18 g/mol
Exact Mass433.94
IUPAC Name1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc[n+]([I-][n+]2ccccc2)cc1
InChIInChI=1S/C10H10IN2.CHF3O3S/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1
InChIKeyDUFBCFFKRZUFDK-UHFFFAOYSA-M
XLogP-2.37
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.18
LogP ≤ 5-2.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

Dipyridinium dichromate
CID 159879
1,2-Di(2-pyridyl)ethylene
CID 5374802
3-(1-Pyridinio)-1-propanesulfonate
CID 84929
1-Butylpyridinium triflate
CID 2734248
1-Butyl-3-methylpyridinium trifluoromethanesulfonate
CID 23079882
Pyridinium, 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)-, trifluoromethanesulfonate
CID 212833
3-(Piperidin-1-ylsulphonyl)pyridine
CID 3623948
1-Ethylpyridinium trifluoromethanesulfonate
CID 13638937
1-Ethyl-3-methylpyridinium perfluorobutanesulfonate
CID 87508944
Sulfur trioxide-pyridine
CID 168533
1-Hexylpyridinium trifluoromethanesulfonate
CID 2734249
1-Butyl-4-methylpyridinium trifluoromethanesulfonate
CID 60196392

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate (CID 139045013) is 1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1cc[n+]([I-][n+]2ccccc2)cc1.
What is the InChIKey of 1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is DUFBCFFKRZUFDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10IN2.CHF3O3S/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate?
1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 434.18 g/mol, XLogP of -2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 139045013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).