2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide

C41H32F12N6O4+2 — CID 56930217

About 2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide

2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide (PubChem CID 56930217) has the molecular formula C41H32F12N6O4+2 and a molecular weight of 900.72 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide
• PubChem CID: 56930217
• Molecular Formula: C41H32F12N6O4+2
• Molecular Weight: 900.72 g/mol
• Exact Mass: 900.23
• IUPAC Name: 2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(C(c4ccc(-c5nc(-c6cc[n+](CC(=O)N(C)C)cc6)c(C(F)(F)F)o5)cc4)(C(F)(F)F)C(F)(F)F)cc3)oc2C(F)(F)F)cc1
• InChI: InChI=1S/C41H32F12N6O4/c1-56(2)29(60)21-58-17-13-23(14-18-58)31-33(38(42,43)44)62-35(54-31)25-5-9-27(10-6-25)37(40(48,49)50,41(51,52)53)28-11-7-26(8-12-28)36-55-32(34(63-36)39(45,46)47)24-15-19-59(20-16-24)22-30(61)57(3)4/h5-20H,21-22H2,1-4H3/q+2
• InChIKey: KEEFQOKXVUNXEC-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 100.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.72
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide (CID 56930217) is 2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(C(c4ccc(-c5nc(-c6cc[n+](CC(=O)N(C)C)cc6)c(C(F)(F)F)o5)cc4)(C(F)(F)F)C(F)(F)F)cc3)oc2C(F)(F)F)cc1.

What is the InChIKey of 2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide?

The InChIKey is KEEFQOKXVUNXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F12N6O4/c1-56(2)29(60)21-58-17-13-23(14-18-58)31-33(38(42,43)44)62-35(54-31)25-5-9-27(10-6-25)37(40(48,49)50,41(51,52)53)28-11-7-26(8-12-28)36-55-32(34(63-36)39(45,46)47)24-15-19-59(20-16-24)22-30(61)57(3)4/h5-20H,21-22H2,1-4H3/q+2.

What are the key properties of 2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide?

2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide has a molecular weight of 900.72 g/mol, XLogP of 8.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 56930217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).