3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium

C17H26F9N2O4+ — CID 21057606

IUPAC3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium
SMILESCOC(=O)CC(NCCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F9N2O4/c1-28(2,3)8-5-7-27-11(10-12(29)31-4)13(30)32-9-6-14(18,19)15(20,21)16(22,23)17(24,25)26/h11,27H,5-10H2,1-4H3/q+1
InChIKeyURWRZTNGJWCRJW-UHFFFAOYSA-N
MW493.39 g/mol
LogP3.01
Rot. Bonds13

About 3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium

3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium (PubChem CID 21057606) has the molecular formula C17H26F9N2O4+ and a molecular weight of 493.39 g/mol. Its IUPAC name is 3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium
PubChem CID21057606
Molecular FormulaC17H26F9N2O4+
Molecular Weight493.39 g/mol
Exact Mass493.17
IUPAC Name3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium
SMILESCOC(=O)CC(NCCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F9N2O4/c1-28(2,3)8-5-7-27-11(10-12(29)31-4)13(30)32-9-6-14(18,19)15(20,21)16(22,23)17(24,25)26/h11,27H,5-10H2,1-4H3/q+1
InChIKeyURWRZTNGJWCRJW-UHFFFAOYSA-N
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium (CID 21057606) is 3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium is COC(=O)CC(NCCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium?
The InChIKey is URWRZTNGJWCRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F9N2O4/c1-28(2,3)8-5-7-27-11(10-12(29)31-4)13(30)32-9-6-14(18,19)15(20,21)16(22,23)17(24,25)26/h11,27H,5-10H2,1-4H3/q+1.
What are the key properties of 3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium?
3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium has a molecular weight of 493.39 g/mol, XLogP of 3.01, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methoxy-1-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]propyl-trimethylazanium is sourced from PubChem (CID 21057606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).