[2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate)

C14H17F6N3O6S2 — CID 14225928

About [2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate)

[2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate) (PubChem CID 14225928) has the molecular formula C14H17F6N3O6S2 and a molecular weight of 501.43 g/mol. Its IUPAC name is [2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: [2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate)
• PubChem CID: 14225928
• Molecular Formula: C14H17F6N3O6S2
• Molecular Weight: 501.43 g/mol
• Exact Mass: 501.05
• IUPAC Name: [2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate)
• SMILES: CN(C)c1c(-[n+]2ccccc2)c1=[N+](C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C12H17N3.2CHF3O3S/c1-13(2)10-11(14(3)4)12(10)15-8-6-5-7-9-15;2*2-1(3,4)8(5,6)7/h5-9H,1-4H3;2*(H,5,6,7)/q+2;;/p-2
• InChIKey: JJSLCVKJJNIPCX-UHFFFAOYSA-L
• XLogP: 0.04
• TPSA: 124.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.43
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate)?

The IUPAC name of [2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate) (CID 14225928) is [2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate).

What is the SMILES notation for [2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate)?

The canonical SMILES for [2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate) is CN(C)c1c(-[n+]2ccccc2)c1=[N+](C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of [2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate)?

The InChIKey is JJSLCVKJJNIPCX-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H17N3.2CHF3O3S/c1-13(2)10-11(14(3)4)12(10)15-8-6-5-7-9-15;2*2-1(3,4)8(5,6)7/h5-9H,1-4H3;2*(H,5,6,7)/q+2;;/p-2.

What are the key properties of [2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate)?

[2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate) has a molecular weight of 501.43 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-3-pyridin-1-ium-1-ylcycloprop-2-en-1-ylidene]-dimethylazanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 14225928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).