5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine

C55H53F4N9S3+2 — CID 123933688

About 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine

5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine (PubChem CID 123933688) has the molecular formula C55H53F4N9S3+2 and a molecular weight of 1012.28 g/mol. Its IUPAC name is 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

• Compound Name: 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine
• PubChem CID: 123933688
• Molecular Formula: C55H53F4N9S3+2
• Molecular Weight: 1012.28 g/mol
• Exact Mass: 1011.35
• IUPAC Name: 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine
• SMILES: CCCNc1ncc(-c2cccnc2-c2cccc(-[n+]3cc(-c4cccnc4-c4cccc(C[n+]5cc(-c6cccnc6-c6ccc(F)cc6C(F)(F)F)sc5NCCC)c4C)sc3NCCC)c2C)s1
• InChI: InChI=1S/C55H51F4N9S3/c1-6-23-63-52-66-30-46(69-52)41-17-11-26-61-50(41)39-16-10-20-45(35(39)5)68-33-48(71-54(68)65-25-8-3)43-19-13-27-60-49(43)38-15-9-14-36(34(38)4)31-67-32-47(70-53(67)64-24-7-2)42-18-12-28-62-51(42)40-22-21-37(56)29-44(40)55(57,58)59/h9-22,26-30,32-33H,6-8,23-25,31H2,1-5H3,(H,63,66)/p+2
• InChIKey: AOMLRUZNJROPNC-UHFFFAOYSA-P
• XLogP: 14.31
• TPSA: 95.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.28
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine?

The IUPAC name of 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine (CID 123933688) is 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine.

What is the SMILES notation for 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine?

The canonical SMILES for 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine is CCCNc1ncc(-c2cccnc2-c2cccc(-[n+]3cc(-c4cccnc4-c4cccc(C[n+]5cc(-c6cccnc6-c6ccc(F)cc6C(F)(F)F)sc5NCCC)c4C)sc3NCCC)c2C)s1.

What is the InChIKey of 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine?

The InChIKey is AOMLRUZNJROPNC-UHFFFAOYSA-P. The full InChI is InChI=1S/C55H51F4N9S3/c1-6-23-63-52-66-30-46(69-52)41-17-11-26-61-50(41)39-16-10-20-45(35(39)5)68-33-48(71-54(68)65-25-8-3)43-19-13-27-60-49(43)38-15-9-14-36(34(38)4)31-67-32-47(70-53(67)64-24-7-2)42-18-12-28-62-51(42)40-22-21-37(56)29-44(40)55(57,58)59/h9-22,26-30,32-33H,6-8,23-25,31H2,1-5H3,(H,63,66)/p+2.

What are the key properties of 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine?

5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 1012.28 g/mol, XLogP of 14.31, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-fluoro-2-(trifluoromethyl)phenyl]-3-pyridinyl]-3-[[2-methyl-3-[3-[3-[2-methyl-3-[3-[2-(propylamino)-1,3-thiazol-5-yl]-2-pyridinyl]phenyl]-2-(propylamino)-1,3-thiazol-3-ium-5-yl]-2-pyridinyl]phenyl]methyl]-N-propyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 123933688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).