5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine

C56H58FN9S3+2 — CID 123538284

About 5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine

5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine (PubChem CID 123538284) has the molecular formula C56H58FN9S3+2 and a molecular weight of 972.34 g/mol. Its IUPAC name is 5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

• Compound Name: 5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine
• PubChem CID: 123538284
• Molecular Formula: C56H58FN9S3+2
• Molecular Weight: 972.34 g/mol
• Exact Mass: 971.40
• IUPAC Name: 5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine
• SMILES: CCCNc1ncc(-c2cccnc2-c2cc(F)cc(-[n+]3cc(-c4cccnc4-c4cc(C)cc(-[n+]5cc(-c6cccnc6-c6c(C)cccc6C)sc5NCCC)c4C)sc3NCCC)c2C)s1
• InChI: InChI=1S/C56H56FN9S3/c1-9-21-61-54-64-31-47(67-54)40-18-13-24-58-51(40)44-29-39(57)30-46(38(44)8)66-32-48(68-56(66)63-23-11-3)41-19-14-25-59-52(41)43-27-34(4)28-45(37(43)7)65-33-49(69-55(65)62-22-10-2)42-20-15-26-60-53(42)50-35(5)16-12-17-36(50)6/h12-20,24-33H,9-11,21-23H2,1-8H3,(H,61,64)/p+2
• InChIKey: SGAHFQAKYDEPFP-UHFFFAOYSA-P
• XLogP: 14.15
• TPSA: 95.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.34
LogP ≤ 5	14.15
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-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine?

The IUPAC name of 5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine (CID 123538284) is 5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine.

What is the SMILES notation for 5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine?

The canonical SMILES for 5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine is CCCNc1ncc(-c2cccnc2-c2cc(F)cc(-[n+]3cc(-c4cccnc4-c4cc(C)cc(-[n+]5cc(-c6cccnc6-c6c(C)cccc6C)sc5NCCC)c4C)sc3NCCC)c2C)s1.

What is the InChIKey of 5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine?

The InChIKey is SGAHFQAKYDEPFP-UHFFFAOYSA-P. The full InChI is InChI=1S/C56H56FN9S3/c1-9-21-61-54-64-31-47(67-54)40-18-13-24-58-51(40)44-29-39(57)30-46(38(44)8)66-32-48(68-56(66)63-23-11-3)41-19-14-25-59-52(41)43-27-34(4)28-45(37(43)7)65-33-49(69-55(65)62-22-10-2)42-20-15-26-60-53(42)50-35(5)16-12-17-36(50)6/h12-20,24-33H,9-11,21-23H2,1-8H3,(H,61,64)/p+2.

What are the key properties of 5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine?

5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 972.34 g/mol, XLogP of 14.15, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,6-dimethylphenyl)-3-pyridinyl]-3-[3-[3-[3-[5-fluoro-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]-2,5-dimethylphenyl]-N-propyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 123538284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).