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 dichloride

C38H32Cl2F6N6O4 — CID 56839386

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 dichloride
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.[Cl-].[Cl-]
InChIInChI=1S/C38H32F6N6O4.2ClH/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;2*1H/q+2;;/p-2
InChIKeyNKVSSXUDBIIZNZ-UHFFFAOYSA-L
MW821.61 g/mol
LogP0.79
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 dichloride

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 dichloride (PubChem CID 56839386) has the molecular formula C38H32Cl2F6N6O4 and a molecular weight of 821.61 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 dichloride.

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 dichloride
PubChem CID56839386
Molecular FormulaC38H32Cl2F6N6O4
Molecular Weight821.61 g/mol
Exact Mass820.18
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 dichloride
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.[Cl-].[Cl-]
InChIInChI=1S/C38H32F6N6O4.2ClH/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;2*1H/q+2;;/p-2
InChIKeyNKVSSXUDBIIZNZ-UHFFFAOYSA-L
XLogP0.79
TPSA100.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500821.61
LogP ≤ 50.79
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 dichloride 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 dichloride?
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 dichloride (CID 56839386) 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 dichloride.
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 dichloride?
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 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)F)o5)cc4)cc3)oc2C(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-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride?
The InChIKey is NKVSSXUDBIIZNZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H32F6N6O4.2ClH/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;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-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-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-(trifluoromethyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(trifluoromethyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride has a molecular weight of 821.61 g/mol, XLogP of 0.79, 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 dichloride is sourced from PubChem (CID 56839386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).