1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

C16H25F3N2O7 — CID 69260974

IUPAC1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNCCCOCCOCCOCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N2O5.C2HF3O2/c15-5-1-7-19-9-11-21-12-10-20-8-2-6-16-13(17)3-4-14(16)18;3-2(4,5)1(6)7/h3-4H,1-2,5-12,15H2;(H,6,7)
InChIKeyPXJVYPQAXNNFIT-UHFFFAOYSA-N
MW414.38 g/mol
LogP0.33
Rot. Bonds13

About 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (PubChem CID 69260974) has the molecular formula C16H25F3N2O7 and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
PubChem CID69260974
Molecular FormulaC16H25F3N2O7
Molecular Weight414.38 g/mol
Exact Mass414.16
IUPAC Name1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
SMILESNCCCOCCOCCOCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N2O5.C2HF3O2/c15-5-1-7-19-9-11-21-12-10-20-8-2-6-16-13(17)3-4-14(16)18;3-2(4,5)1(6)7/h3-4H,1-2,5-12,15H2;(H,6,7)
InChIKeyPXJVYPQAXNNFIT-UHFFFAOYSA-N
XLogP0.33
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid (CID 69260974) is 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is NCCCOCCOCCOCCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
The InChIKey is PXJVYPQAXNNFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5.C2HF3O2/c15-5-1-7-19-9-11-21-12-10-20-8-2-6-16-13(17)3-4-14(16)18;3-2(4,5)1(6)7/h3-4H,1-2,5-12,15H2;(H,6,7).
What are the key properties of 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid?
1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid has a molecular weight of 414.38 g/mol, XLogP of 0.33, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69260974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).