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

C32H28Cl2F6N6O4 — CID 56839388

IUPAC2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride
SMILESCN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(-c4nc(-c5cc[n+](CC(=O)N(C)C)cc5)c(C(F)(F)F)o4)cc3)oc2C(F)(F)F)cc1.[Cl-].[Cl-]
InChIInChI=1S/C32H28F6N6O4.2ClH/c1-41(2)23(45)17-43-13-9-19(10-14-43)25-27(31(33,34)35)47-29(39-25)21-5-7-22(8-6-21)30-40-26(28(48-30)32(36,37)38)20-11-15-44(16-12-20)18-24(46)42(3)4;;/h5-16H,17-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyYKBVHMIKPINGEJ-UHFFFAOYSA-L
MW745.51 g/mol
LogP-0.87
Rot. Bonds8

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

2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride (PubChem CID 56839388) has the molecular formula C32H28Cl2F6N6O4 and a molecular weight of 745.51 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride.

Molecular Properties

Compound Name2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride
PubChem CID56839388
Molecular FormulaC32H28Cl2F6N6O4
Molecular Weight745.51 g/mol
Exact Mass744.15
IUPAC Name2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride
SMILESCN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(-c4nc(-c5cc[n+](CC(=O)N(C)C)cc5)c(C(F)(F)F)o4)cc3)oc2C(F)(F)F)cc1.[Cl-].[Cl-]
InChIInChI=1S/C32H28F6N6O4.2ClH/c1-41(2)23(45)17-43-13-9-19(10-14-43)25-27(31(33,34)35)47-29(39-25)21-5-7-22(8-6-21)30-40-26(28(48-30)32(36,37)38)20-11-15-44(16-12-20)18-24(46)42(3)4;;/h5-16H,17-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyYKBVHMIKPINGEJ-UHFFFAOYSA-L
XLogP-0.87
TPSA100.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.51
LogP ≤ 5-0.87
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-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride?
The IUPAC name of 2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride (CID 56839388) is 2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-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-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride?
The canonical SMILES for 2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride is CN(C)C(=O)C[n+]1ccc(-c2nc(-c3ccc(-c4nc(-c5cc[n+](CC(=O)N(C)C)cc5)c(C(F)(F)F)o4)cc3)oc2C(F)(F)F)cc1.[Cl-].[Cl-].
What is the InChIKey of 2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride?
The InChIKey is YKBVHMIKPINGEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H28F6N6O4.2ClH/c1-41(2)23(45)17-43-13-9-19(10-14-43)25-27(31(33,34)35)47-29(39-25)21-5-7-22(8-6-21)30-40-26(28(48-30)32(36,37)38)20-11-15-44(16-12-20)18-24(46)42(3)4;;/h5-16H,17-18H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride?
2-[4-[2-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride has a molecular weight of 745.51 g/mol, XLogP of -0.87, 8 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-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride is sourced from PubChem (CID 56839388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).