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

C42H32Cl2F14N6O4 — CID 56929921

IUPAC2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-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)C(F)(F)C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)C(F)(F)C(F)(F)F)cc1.[Cl-].[Cl-]
InChIInChI=1S/C42H32F14N6O4.2ClH/c1-59(2)29(63)21-61-17-13-25(14-18-61)31-33(37(43,44)39(47,48)41(51,52)53)65-35(57-31)27-9-5-23(6-10-27)24-7-11-28(12-8-24)36-58-32(26-15-19-62(20-16-26)22-30(64)60(3)4)34(66-36)38(45,46)40(49,50)42(54,55)56;;/h5-20H,21-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyHPSWKJKCSHEFBZ-UHFFFAOYSA-L
MW1021.63 g/mol
LogP3.34
Rot. Bonds13

About 2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-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-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride (PubChem CID 56929921) has the molecular formula C42H32Cl2F14N6O4 and a molecular weight of 1021.63 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-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-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride
PubChem CID56929921
Molecular FormulaC42H32Cl2F14N6O4
Molecular Weight1021.63 g/mol
Exact Mass1020.16
IUPAC Name2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-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)C(F)(F)C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)C(F)(F)C(F)(F)F)cc1.[Cl-].[Cl-]
InChIInChI=1S/C42H32F14N6O4.2ClH/c1-59(2)29(63)21-61-17-13-25(14-18-61)31-33(37(43,44)39(47,48)41(51,52)53)65-35(57-31)27-9-5-23(6-10-27)24-7-11-28(12-8-24)36-58-32(26-15-19-62(20-16-26)22-30(64)60(3)4)34(66-36)38(45,46)40(49,50)42(54,55)56;;/h5-20H,21-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyHPSWKJKCSHEFBZ-UHFFFAOYSA-L
XLogP3.34
TPSA100.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001021.63
LogP ≤ 53.34
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-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-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-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-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-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride (CID 56929921) is 2-[4-[2-[4-[4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-4-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-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-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-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-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-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)C(F)(F)F)o5)cc4)cc3)oc2C(F)(F)C(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-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride?
The InChIKey is HPSWKJKCSHEFBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H32F14N6O4.2ClH/c1-59(2)29(63)21-61-17-13-25(14-18-61)31-33(37(43,44)39(47,48)41(51,52)53)65-35(57-31)27-9-5-23(6-10-27)24-7-11-28(12-8-24)36-58-32(26-15-19-62(20-16-26)22-30(64)60(3)4)34(66-36)38(45,46)40(49,50)42(54,55)56;;/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-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-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-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride has a molecular weight of 1021.63 g/mol, XLogP of 3.34, 13 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-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-2-yl]phenyl]phenyl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-oxazol-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylacetamide dichloride is sourced from PubChem (CID 56929921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).