N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-fluoropiperidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;methane;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;tetrakis(2,2,2-trifluoroacetate);chloride

C111H105Cl2F13N15O8S7+ — CID 161361887

About N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-fluoropiperidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;methane;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;tetrakis(2,2,2-trifluoroacetate);chloride

N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-fluoropiperidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;methane;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;tetrakis(2,2,2-trifluoroacetate);chloride (PubChem CID 161361887) has the molecular formula C111H105Cl2F13N15O8S7+ and a molecular weight of 2319.51 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-fluoropiperidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;methane;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;tetrakis(2,2,2-trifluoroacetate);chloride.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-fluoropiperidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;methane;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;tetrakis(2,2,2-trifluoroacetate);chloride
• PubChem CID: 161361887
• Molecular Formula: C111H105Cl2F13N15O8S7+
• Molecular Weight: 2319.51 g/mol
• Exact Mass: 2316.55
• IUPAC Name: N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-fluoropiperidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;methane;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;tetrakis(2,2,2-trifluoroacetate);chloride
• SMILES: C.CCC(C)(C)Nc1ccc(C#Cc2csc(C)n2)c[nH+]1.CC[C@H](C)Nc1ccc(C#Cc2csc(C)n2)c[nH+]1.CSc1ccccc1-c1ccc(C#Cc2csc(C)n2)c[nH+]1.Cc1[nH+]c(C#Cc2ccc(N3CCCC(F)C3)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(-c3cccc(C)c3C)nc2)cs1.Cc1nc(C#Cc2ccc(-c3cccc(Cl)c3C)[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/C19H16N2S.C18H13ClN2S.C18H14N2S2.C16H16FN3S.C16H19N3S.C15H17N3S.4C2HF3O2.CH4.ClH/c1-13-5-4-6-18(14(13)2)19-10-8-16(11-20-19)7-9-17-12-22-15(3)21-17;1-12-16(4-3-5-17(12)19)18-9-7-14(10-20-18)6-8-15-11-22-13(2)21-15;1-13-20-15(12-22-13)9-7-14-8-10-17(19-11-14)16-5-3-4-6-18(16)21-2;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;1-4-11(2)17-15-8-6-13(9-16-15)5-7-14-10-19-12(3)18-14;4*3-2(4,5)1(6)7;;/h4-6,8,10-12H,1-3H3;3-5,7,9-11H,1-2H3;3-6,8,10-12H,1-2H3;5,7,9,11,14H,2-3,8,10H2,1H3;7,9-11H,5H2,1-4H3,(H,17,19);6,8-11H,4H2,1-3H3,(H,16,17);4*(H,6,7);1H4;1H/p+1/t;;;;;11-;;;;;;/m.....0....../s1
• InChIKey: VZEQEDYRDPORFR-NOCROSPHSA-O
• XLogP: 15.88
• TPSA: 350.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2319.51
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-fluoropiperidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;methane;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;tetrakis(2,2,2-trifluoroacetate);chloride (CID 161361887) is N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-fluoropiperidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;methane;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;tetrakis(2,2,2-trifluoroacetate);chloride.

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

The canonical SMILES for N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-fluoropiperidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;methane;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;tetrakis(2,2,2-trifluoroacetate);chloride is C.CCC(C)(C)Nc1ccc(C#Cc2csc(C)n2)c[nH+]1.CC[C@H](C)Nc1ccc(C#Cc2csc(C)n2)c[nH+]1.CSc1ccccc1-c1ccc(C#Cc2csc(C)n2)c[nH+]1.Cc1[nH+]c(C#Cc2ccc(N3CCCC(F)C3)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(-c3cccc(C)c3C)nc2)cs1.Cc1nc(C#Cc2ccc(-c3cccc(Cl)c3C)[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 N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-fluoropiperidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;methane;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;tetrakis(2,2,2-trifluoroacetate);chloride?

The InChIKey is VZEQEDYRDPORFR-NOCROSPHSA-O. The full InChI is InChI=1S/C19H16N2S.C18H13ClN2S.C18H14N2S2.C16H16FN3S.C16H19N3S.C15H17N3S.4C2HF3O2.CH4.ClH/c1-13-5-4-6-18(14(13)2)19-10-8-16(11-20-19)7-9-17-12-22-15(3)21-17;1-12-16(4-3-5-17(12)19)18-9-7-14(10-20-18)6-8-15-11-22-13(2)21-15;1-13-20-15(12-22-13)9-7-14-8-10-17(19-11-14)16-5-3-4-6-18(16)21-2;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;1-4-11(2)17-15-8-6-13(9-16-15)5-7-14-10-19-12(3)18-14;4*3-2(4,5)1(6)7;;/h4-6,8,10-12H,1-3H3;3-5,7,9-11H,1-2H3;3-6,8,10-12H,1-2H3;5,7,9,11,14H,2-3,8,10H2,1H3;7,9-11H,5H2,1-4H3,(H,17,19);6,8-11H,4H2,1-3H3,(H,16,17);4*(H,6,7);1H4;1H/p+1/t;;;;;11-;;;;;;/m.....0....../s1.

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

N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-fluoropiperidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;methane;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;tetrakis(2,2,2-trifluoroacetate);chloride has a molecular weight of 2319.51 g/mol, XLogP of 15.88, 11 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(3-chloro-2-methylphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(3-fluoropiperidin-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;methane;N-(2-methylbutan-2-yl)-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;tetrakis(2,2,2-trifluoroacetate);chloride is sourced from PubChem (CID 161361887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).