N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate)

C92H90ClF16N14O10S5+ — CID 158195871

About N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate)

N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate) (PubChem CID 158195871) has the molecular formula C92H90ClF16N14O10S5+ and a molecular weight of 2051.58 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate)
• PubChem CID: 158195871
• Molecular Formula: C92H90ClF16N14O10S5+
• Molecular Weight: 2051.58 g/mol
• Exact Mass: 2049.50
• IUPAC Name: N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate)
• SMILES: CCC(C)(C)Nc1ccc(C#Cc2csc(C)n2)c[nH+]1.CC[C@H](C)Nc1ccc(C#Cc2csc(C)[nH+]2)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(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.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C18H13ClN2S.C17H19N3S.C16H16FN3S.C16H19N3S.C15H17N3S.5C2HF3O2/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;1-12-4-5-13(2)20(12)17-9-7-15(10-18-17)6-8-16-11-21-14(3)19-16;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;5*3-2(4,5)1(6)7/h3-5,7,9-11H,1-2H3;7,9-13H,4-5H2,1-3H3;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);5*(H,6,7)/p+1/t;;;;11-;;;;;/m....0...../s1
• InChIKey: ABDRGHXVJQHKSF-LGRSEGRSSA-O
• XLogP: 11.99
• TPSA: 367.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.58
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate)?

The IUPAC name of N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate) (CID 158195871) is N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate).

What is the SMILES notation for N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate)?

The canonical SMILES for N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate) is CCC(C)(C)Nc1ccc(C#Cc2csc(C)n2)c[nH+]1.CC[C@H](C)Nc1ccc(C#Cc2csc(C)[nH+]2)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(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.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate)?

The InChIKey is ABDRGHXVJQHKSF-LGRSEGRSSA-O. The full InChI is InChI=1S/C18H13ClN2S.C17H19N3S.C16H16FN3S.C16H19N3S.C15H17N3S.5C2HF3O2/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;1-12-4-5-13(2)20(12)17-9-7-15(10-18-17)6-8-16-11-21-14(3)19-16;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;5*3-2(4,5)1(6)7/h3-5,7,9-11H,1-2H3;7,9-13H,4-5H2,1-3H3;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);5*(H,6,7)/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-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate)?

N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate) has a molecular weight of 2051.58 g/mol, XLogP of 11.99, 9 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-5-[2-(2-methyl-1,3-thiazol-3-ium-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-(2,5-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;pentakis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 158195871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).