N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride

C109H101Cl3F6N14O5S7 — CID 159149323

About N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride

N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride (PubChem CID 159149323) has the molecular formula C109H101Cl3F6N14O5S7 and a molecular weight of 2131.92 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-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride.

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-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride
• PubChem CID: 159149323
• Molecular Formula: C109H101Cl3F6N14O5S7
• Molecular Weight: 2131.92 g/mol
• Exact Mass: 2128.51
• 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-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride
• SMILES: CCC(CC)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#Cc2c[nH+]cc(-c3ccc(CO)cc3)c2)cs1.Cc1nc(C#Cc2ccc(-c3cccc(C)c3C)nc2)cs1.Cc1nc(C#Cc2cncc(CCc3ccccc3)c2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/2C19H16N2S.C18H14N2OS.C18H14N2S2.C16H19N3S.C15H17N3S.2C2HF3O2.3ClH/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;1-15-21-19(14-22-15)10-9-18-11-17(12-20-13-18)8-7-16-5-3-2-4-6-16;1-13-20-18(12-22-13)7-4-15-8-17(10-19-9-15)16-5-2-14(11-21)3-6-16;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;1-4-14(5-2)19-16-9-7-13(10-17-16)6-8-15-11-20-12(3)18-15;1-4-11(2)17-15-8-6-13(9-16-15)5-7-14-10-19-12(3)18-14;2*3-2(4,5)1(6)7;;;/h4-6,8,10-12H,1-3H3;2-6,11-14H,7-8H2,1H3;2-3,5-6,8-10,12,21H,11H2,1H3;3-6,8,10-12H,1-2H3;7,9-11,14H,4-5H2,1-3H3,(H,17,19);6,8-11H,4H2,1-3H3,(H,16,17);2*(H,6,7);3*1H/t;;;;;11-;;;;;/m.....0...../s1
• InChIKey: GGQYOTRTQJMPCX-VALWHNSTSA-N
• XLogP: 10.61
• TPSA: 285.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2131.92
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride?

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-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride (CID 159149323) is N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride.

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-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride?

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-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride is CCC(CC)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#Cc2c[nH+]cc(-c3ccc(CO)cc3)c2)cs1.Cc1nc(C#Cc2ccc(-c3cccc(C)c3C)nc2)cs1.Cc1nc(C#Cc2cncc(CCc3ccccc3)c2)cs1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Cl-].[Cl-].[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-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride?

The InChIKey is GGQYOTRTQJMPCX-VALWHNSTSA-N. The full InChI is InChI=1S/2C19H16N2S.C18H14N2OS.C18H14N2S2.C16H19N3S.C15H17N3S.2C2HF3O2.3ClH/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;1-15-21-19(14-22-15)10-9-18-11-17(12-20-13-18)8-7-16-5-3-2-4-6-16;1-13-20-18(12-22-13)7-4-15-8-17(10-19-9-15)16-5-2-14(11-21)3-6-16;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;1-4-14(5-2)19-16-9-7-13(10-17-16)6-8-15-11-20-12(3)18-15;1-4-11(2)17-15-8-6-13(9-16-15)5-7-14-10-19-12(3)18-14;2*3-2(4,5)1(6)7;;;/h4-6,8,10-12H,1-3H3;2-6,11-14H,7-8H2,1H3;2-3,5-6,8-10,12,21H,11H2,1H3;3-6,8,10-12H,1-2H3;7,9-11,14H,4-5H2,1-3H3,(H,17,19);6,8-11H,4H2,1-3H3,(H,16,17);2*(H,6,7);3*1H/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-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride?

N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-1-ium-2-amine;4-[2-[6-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride has a molecular weight of 2131.92 g/mol, XLogP of 10.61, 15 rotatable bonds, 3 hydrogen bond donors, and 21 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-(2,3-dimethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(2-methylsulfanylphenyl)pyridin-1-ium-3-yl]ethynyl]-1,3-thiazole;2-methyl-4-[2-[5-(2-phenylethyl)-3-pyridinyl]ethynyl]-1,3-thiazole;[4-[5-[2-(2-methyl-1,3-thiazol-3-ium-4-yl)ethynyl]pyridin-1-ium-3-yl]phenyl]methanol;5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-N-pentan-3-ylpyridin-1-ium-2-amine;bis(2,2,2-trifluoroacetate);trichloride is sourced from PubChem (CID 159149323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).