1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid

C79H21F3N2O6 — CID 157396020

IUPAC1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.NCCOCCOCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C67H4.C10H16N2O4.C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;11-3-5-15-7-8-16-6-4-12-9(13)1-2-10(12)14;3-2(4,5)1(6)7/h1H,2H3;1-2H,3-8,11H2;(H,6,7)
InChIKeyIQKZLKHUSYTYKF-UHFFFAOYSA-N
MW1151.04 g/mol
LogP0.28
Rot. Bonds8

About 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid

1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid (PubChem CID 157396020) has the molecular formula C79H21F3N2O6 and a molecular weight of 1151.04 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid
PubChem CID157396020
Molecular FormulaC79H21F3N2O6
Molecular Weight1151.04 g/mol
Exact Mass1150.14
IUPAC Name1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.NCCOCCOCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C67H4.C10H16N2O4.C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;11-3-5-15-7-8-16-6-4-12-9(13)1-2-10(12)14;3-2(4,5)1(6)7/h1H,2H3;1-2H,3-8,11H2;(H,6,7)
InChIKeyIQKZLKHUSYTYKF-UHFFFAOYSA-N
XLogP0.28
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001151.04
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid (CID 157396020) is 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.NCCOCCOCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid?
The InChIKey is IQKZLKHUSYTYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H4.C10H16N2O4.C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;11-3-5-15-7-8-16-6-4-12-9(13)1-2-10(12)14;3-2(4,5)1(6)7/h1H,2H3;1-2H,3-8,11H2;(H,6,7).
What are the key properties of 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid?
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid has a molecular weight of 1151.04 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;heptahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157396020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).