4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride

C89H88Cl2F6N12O5S5 — CID 158850536

About 4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride

4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride (PubChem CID 158850536) has the molecular formula C89H88Cl2F6N12O5S5 and a molecular weight of 1750.99 g/mol. Its IUPAC name is 4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride.

Molecular Properties

• Compound Name: 4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride
• PubChem CID: 158850536
• Molecular Formula: C89H88Cl2F6N12O5S5
• Molecular Weight: 1750.99 g/mol
• Exact Mass: 1748.49
• IUPAC Name: 4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride
• SMILES: COCc1ccccc1-c1ccc(C#Cc2csc(C)n2)c[nH+]1.Cc1nc(C#Cc2ccc(C3CC4CCC3C4)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(C3CCCC3)nc2)cs1.Cc1nc(C#Cc2ccc(N3CC4CCC3C4)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(NC(C)(C)C)[nH+]c2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].[Cl-]
• InChI: InChI=1S/C19H16N2OS.C18H18N2S.C17H17N3S.C16H16N2S.C15H17N3S.2C2HF3O2.2ClH/c1-14-21-17(13-23-14)9-7-15-8-10-19(20-11-15)18-6-4-3-5-16(18)12-22-2;1-12-20-16(11-21-12)6-3-13-4-7-18(19-10-13)17-9-14-2-5-15(17)8-14;1-12-19-15(11-21-12)5-2-13-4-7-17(18-9-13)20-10-14-3-6-16(20)8-14;1-12-18-15(11-19-12)8-6-13-7-9-16(17-10-13)14-4-2-3-5-14;1-11-17-13(10-19-11)7-5-12-6-8-14(16-9-12)18-15(2,3)4;2*3-2(4,5)1(6)7;;/h3-6,8,10-11,13H,12H2,1-2H3;4,7,10-11,14-15,17H,2,5,8-9H2,1H3;4,7,9,11,14,16H,3,6,8,10H2,1H3;7,9-11,14H,2-5H2,1H3;6,8-10H,1-4H3,(H,16,18);2*(H,6,7);2*1H
• InChIKey: KYSKFNVQPSVRQK-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 238.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.99
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride?

The IUPAC name of 4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride (CID 158850536) is 4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride.

What is the SMILES notation for 4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride?

The canonical SMILES for 4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride is COCc1ccccc1-c1ccc(C#Cc2csc(C)n2)c[nH+]1.Cc1nc(C#Cc2ccc(C3CC4CCC3C4)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(C3CCCC3)nc2)cs1.Cc1nc(C#Cc2ccc(N3CC4CCC3C4)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(NC(C)(C)C)[nH+]c2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].[Cl-].

What is the InChIKey of 4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride?

The InChIKey is KYSKFNVQPSVRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS.C18H18N2S.C17H17N3S.C16H16N2S.C15H17N3S.2C2HF3O2.2ClH/c1-14-21-17(13-23-14)9-7-15-8-10-19(20-11-15)18-6-4-3-5-16(18)12-22-2;1-12-20-16(11-21-12)6-3-13-4-7-18(19-10-13)17-9-14-2-5-15(17)8-14;1-12-19-15(11-21-12)5-2-13-4-7-17(18-9-13)20-10-14-3-6-16(20)8-14;1-12-18-15(11-19-12)8-6-13-7-9-16(17-10-13)14-4-2-3-5-14;1-11-17-13(10-19-11)7-5-12-6-8-14(16-9-12)18-15(2,3)4;2*3-2(4,5)1(6)7;;/h3-6,8,10-11,13H,12H2,1-2H3;4,7,10-11,14-15,17H,2,5,8-9H2,1H3;4,7,9,11,14,16H,3,6,8,10H2,1H3;7,9-11,14H,2-5H2,1H3;6,8-10H,1-4H3,(H,16,18);2*(H,6,7);2*1H.

What are the key properties of 4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride?

4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride has a molecular weight of 1750.99 g/mol, XLogP of 9.09, 7 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-(2-azabicyclo[2.2.1]heptan-2-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-bicyclo[2.2.1]heptanyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-(6-cyclopentyl-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-[2-(methoxymethyl)phenyl]pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetate);dichloride is sourced from PubChem (CID 158850536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).