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

C40H32F10N6O4+2 — CID 56839585

IUPAC2-[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
SMILESCN(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
InChIInChI=1S/C40H32F10N6O4/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/q+2
InChIKeyCJUOPWLTFGBHCO-UHFFFAOYSA-N
MW850.71 g/mol
LogP8.06
Rot. Bonds11

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

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 (PubChem CID 56839585) has the molecular formula C40H32F10N6O4+2 and a molecular weight of 850.71 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.

Molecular Properties

Compound Name2-[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
PubChem CID56839585
Molecular FormulaC40H32F10N6O4+2
Molecular Weight850.71 g/mol
Exact Mass850.23
IUPAC Name2-[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
SMILESCN(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
InChIInChI=1S/C40H32F10N6O4/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/q+2
InChIKeyCJUOPWLTFGBHCO-UHFFFAOYSA-N
XLogP8.06
TPSA100.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.71
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 56839585) 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.
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?
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 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.
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?
The InChIKey is CJUOPWLTFGBHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F10N6O4/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/q+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?
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 has a molecular weight of 850.71 g/mol, XLogP of 8.06, 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 is sourced from PubChem (CID 56839585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).