6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate

C12H17F3N2O4 — CID 90458593

IUPAC6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H16N2O2.C2HF3O2/c11-7-3-1-2-4-8-12-9(13)5-6-10(12)14;3-2(4,5)1(6)7/h5-6H,1-4,7-8,11H2;(H,6,7)
InChIKeyRBQIUIPYPXTLRY-UHFFFAOYSA-N
MW310.27 g/mol
LogP-0.99
Rot. Bonds6

About 6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate

6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate (PubChem CID 90458593) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate
PubChem CID90458593
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]CCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H16N2O2.C2HF3O2/c11-7-3-1-2-4-8-12-9(13)5-6-10(12)14;3-2(4,5)1(6)7/h5-6H,1-4,7-8,11H2;(H,6,7)
InChIKeyRBQIUIPYPXTLRY-UHFFFAOYSA-N
XLogP-0.99
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate (CID 90458593) is 6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]CCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate?
The InChIKey is RBQIUIPYPXTLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2.C2HF3O2/c11-7-3-1-2-4-8-12-9(13)5-6-10(12)14;3-2(4,5)1(6)7/h5-6H,1-4,7-8,11H2;(H,6,7).
What are the key properties of 6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate?
6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate has a molecular weight of 310.27 g/mol, XLogP of -0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrol-1-yl)hexylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 90458593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).