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

C40H32Cl2F10N6O4 — CID 56839584

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

2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride (PubChem CID 56839584) has the molecular formula C40H32Cl2F10N6O4 and a molecular weight of 921.62 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride
• PubChem CID: 56839584
• Molecular Formula: C40H32Cl2F10N6O4
• Molecular Weight: 921.62 g/mol
• Exact Mass: 920.17
• IUPAC Name: 2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride
• SMILES: CN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6cc[n+](CC(=O)N(C)C)cc6)c(C(F)(F)C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)C(F)(F)F)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C40H32F10N6O4.2ClH/c1-53(2)29(57)21-55-17-13-25(14-18-55)31-33(37(41,42)39(45,46)47)59-35(51-31)27-9-5-23(6-10-27)24-7-11-28(12-8-24)36-52-32(34(60-36)38(43,44)40(48,49)50)26-15-19-56(20-16-26)22-30(58)54(3)4;;/h5-20H,21-22H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: HQRVXAPSLBAZLV-UHFFFAOYSA-L
• XLogP: 2.07
• TPSA: 100.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	921.62
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride (CID 56839584) is 2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride.

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

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

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

The InChIKey is HQRVXAPSLBAZLV-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H32F10N6O4.2ClH/c1-53(2)29(57)21-55-17-13-25(14-18-55)31-33(37(41,42)39(45,46)47)59-35(51-31)27-9-5-23(6-10-27)24-7-11-28(12-8-24)36-52-32(34(60-36)38(43,44)40(48,49)50)26-15-19-56(20-16-26)22-30(58)54(3)4;;/h5-20H,21-22H2,1-4H3;2*1H/q+2;;/p-2.

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

2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride has a molecular weight of 921.62 g/mol, XLogP of 2.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride is sourced from PubChem (CID 56839584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).