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

C38H32F6N6O4+2 — CID 56839387

IUPAC2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-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)F)o5)cc4)cc3)oc2C(F)(F)F)cc1
InChIInChI=1S/C38H32F6N6O4/c1-47(2)29(51)21-49-17-13-25(14-18-49)31-33(37(39,40)41)53-35(45-31)27-9-5-23(6-10-27)24-7-11-28(12-8-24)36-46-32(34(54-36)38(42,43)44)26-15-19-50(20-16-26)22-30(52)48(3)4/h5-20H,21-22H2,1-4H3/q+2
InChIKeyAQNHWXLUTVXMIB-UHFFFAOYSA-N
MW750.70 g/mol
LogP6.79
Rot. Bonds9

About 2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-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-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide (PubChem CID 56839387) has the molecular formula C38H32F6N6O4+2 and a molecular weight of 750.70 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-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-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide
PubChem CID56839387
Molecular FormulaC38H32F6N6O4+2
Molecular Weight750.70 g/mol
Exact Mass750.24
IUPAC Name2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-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)F)o5)cc4)cc3)oc2C(F)(F)F)cc1
InChIInChI=1S/C38H32F6N6O4/c1-47(2)29(51)21-49-17-13-25(14-18-49)31-33(37(39,40)41)53-35(45-31)27-9-5-23(6-10-27)24-7-11-28(12-8-24)36-46-32(34(54-36)38(42,43)44)26-15-19-50(20-16-26)22-30(52)48(3)4/h5-20H,21-22H2,1-4H3/q+2
InChIKeyAQNHWXLUTVXMIB-UHFFFAOYSA-N
XLogP6.79
TPSA100.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.70
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-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-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-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-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide (CID 56839387) is 2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]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-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-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-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]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(-c4ccc(-c5nc(-c6cc[n+](CC(=O)N(C)C)cc6)c(C(F)(F)F)o5)cc4)cc3)oc2C(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-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide?
The InChIKey is AQNHWXLUTVXMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F6N6O4/c1-47(2)29(51)21-49-17-13-25(14-18-49)31-33(37(39,40)41)53-35(45-31)27-9-5-23(6-10-27)24-7-11-28(12-8-24)36-46-32(34(54-36)38(42,43)44)26-15-19-50(20-16-26)22-30(52)48(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-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-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-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide has a molecular weight of 750.70 g/mol, XLogP of 6.79, 9 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-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 56839387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).