2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate

C22H32F10N2O6 — CID 58621821

IUPAC2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCNC(CC(=O)OCCCCCCF)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C22H32F10N2O6/c1-34(2,14-16(35)36)10-9-33-15(13-17(37)39-11-6-4-3-5-8-23)18(38)40-12-7-19(24,25)20(26,27)21(28,29)22(30,31)32/h15,33H,3-14H2,1-2H3
InChIKeyAZSUIMWGBPQVEO-UHFFFAOYSA-N
MW610.49 g/mol
LogP2.64
Rot. Bonds20

About 2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate

2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate (PubChem CID 58621821) has the molecular formula C22H32F10N2O6 and a molecular weight of 610.49 g/mol. Its IUPAC name is 2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate
PubChem CID58621821
Molecular FormulaC22H32F10N2O6
Molecular Weight610.49 g/mol
Exact Mass610.21
IUPAC Name2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CCNC(CC(=O)OCCCCCCF)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-]
InChIInChI=1S/C22H32F10N2O6/c1-34(2,14-16(35)36)10-9-33-15(13-17(37)39-11-6-4-3-5-8-23)18(38)40-12-7-19(24,25)20(26,27)21(28,29)22(30,31)32/h15,33H,3-14H2,1-2H3
InChIKeyAZSUIMWGBPQVEO-UHFFFAOYSA-N
XLogP2.64
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.49
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate (CID 58621821) is 2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate is C[N+](C)(CCNC(CC(=O)OCCCCCCF)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-].
What is the InChIKey of 2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate?
The InChIKey is AZSUIMWGBPQVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F10N2O6/c1-34(2,14-16(35)36)10-9-33-15(13-17(37)39-11-6-4-3-5-8-23)18(38)40-12-7-19(24,25)20(26,27)21(28,29)22(30,31)32/h15,33H,3-14H2,1-2H3.
What are the key properties of 2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate?
2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate has a molecular weight of 610.49 g/mol, XLogP of 2.64, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(6-fluorohexoxy)-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]ethyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 58621821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).