4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride

C110H105Cl2F13N16O9S6 — CID 158109259

About 4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride

4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride (PubChem CID 158109259) has the molecular formula C110H105Cl2F13N16O9S6 and a molecular weight of 2305.43 g/mol. Its IUPAC name is 4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride.

Molecular Properties

• Compound Name: 4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride
• PubChem CID: 158109259
• Molecular Formula: C110H105Cl2F13N16O9S6
• Molecular Weight: 2305.43 g/mol
• Exact Mass: 2302.57
• IUPAC Name: 4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride
• SMILES: CCC(C)(C)Nc1ccc(C#Cc2csc(C)n2)c[nH+]1.Cc1[nH+]c(C#Cc2ccc(N3C(C)CCC3C)nc2)cs1.Cc1[nH+]c(C#Cc2ccc(N3CCCC(F)C3)nc2)cs1.Cc1nc(C#Cc2ccc(-c3cccc(CO)c3)nc2)cs1.Cc1nc(C#Cc2ccc(-c3cccc(Cl)c3C)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(N3CCCCCC3)[nH+]c2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-]
• InChI: InChI=1S/C18H13ClN2S.C18H14N2OS.2C17H19N3S.C16H16FN3S.C16H19N3S.4C2HF3O2.ClH/c1-12-16(4-3-5-17(12)19)18-9-7-14(10-20-18)6-8-15-11-22-13(2)21-15;1-13-20-17(12-22-13)7-5-14-6-8-18(19-10-14)16-4-2-3-15(9-16)11-21;1-12-4-5-13(2)20(12)17-9-7-15(10-18-17)6-8-16-11-21-14(3)19-16;1-14-19-16(13-21-14)8-6-15-7-9-17(18-12-15)20-10-4-2-3-5-11-20;1-12-19-15(11-21-12)6-4-13-5-7-16(18-9-13)20-8-2-3-14(17)10-20;1-5-16(3,4)19-15-9-7-13(10-17-15)6-8-14-11-20-12(2)18-14;4*3-2(4,5)1(6)7;/h3-5,7,9-11H,1-2H3;2-4,6,8-10,12,21H,11H2,1H3;7,9-13H,4-5H2,1-3H3;7,9,12-13H,2-5,10-11H2,1H3;5,7,9,11,14H,2-3,8,10H2,1H3;7,9-11H,5H2,1-4H3,(H,17,19);4*(H,6,7);1H
• InChIKey: DFRZGTRLQWTUQV-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 363.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 9
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2305.43
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride?

The IUPAC name of 4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride (CID 158109259) is 4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride.

What is the SMILES notation for 4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride?

The canonical SMILES for 4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride is CCC(C)(C)Nc1ccc(C#Cc2csc(C)n2)c[nH+]1.Cc1[nH+]c(C#Cc2ccc(N3C(C)CCC3C)nc2)cs1.Cc1[nH+]c(C#Cc2ccc(N3CCCC(F)C3)nc2)cs1.Cc1nc(C#Cc2ccc(-c3cccc(CO)c3)nc2)cs1.Cc1nc(C#Cc2ccc(-c3cccc(Cl)c3C)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(N3CCCCCC3)[nH+]c2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].

What is the InChIKey of 4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride?

The InChIKey is DFRZGTRLQWTUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2S.C18H14N2OS.2C17H19N3S.C16H16FN3S.C16H19N3S.4C2HF3O2.ClH/c1-12-16(4-3-5-17(12)19)18-9-7-14(10-20-18)6-8-15-11-22-13(2)21-15;1-13-20-17(12-22-13)7-5-14-6-8-18(19-10-14)16-4-2-3-15(9-16)11-21;1-12-4-5-13(2)20(12)17-9-7-15(10-18-17)6-8-16-11-21-14(3)19-16;1-14-19-16(13-21-14)8-6-15-7-9-17(18-12-15)20-10-4-2-3-5-11-20;1-12-19-15(11-21-12)6-4-13-5-7-16(18-9-13)20-8-2-3-14(17)10-20;1-5-16(3,4)19-15-9-7-13(10-17-15)6-8-14-11-20-12(2)18-14;4*3-2(4,5)1(6)7;/h3-5,7,9-11H,1-2H3;2-4,6,8-10,12,21H,11H2,1H3;7,9-13H,4-5H2,1-3H3;7,9,12-13H,2-5,10-11H2,1H3;5,7,9,11,14H,2-3,8,10H2,1H3;7,9-11H,5H2,1-4H3,(H,17,19);4*(H,6,7);1H.

What are the key properties of 4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride?

4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride has a molecular weight of 2305.43 g/mol, XLogP of 13.86, 9 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,5-dimethylpyrrolidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;4-[2-[6-(3-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazol-3-ium;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;tetrakis(2,2,2-trifluoroacetate);chloride is sourced from PubChem (CID 158109259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).