1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid

C72H15F3N2O5 — CID 158480109

IUPAC1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;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#C.NCCOCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C62H2.C8H12N2O3.C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;9-3-5-13-6-4-10-7(11)1-2-8(10)12;3-2(4,5)1(6)7/h1-2H;1-2H,3-6,9H2;(H,6,7)
InChIKeyNSKQPGVGQZOJGI-UHFFFAOYSA-N
MW1044.91 g/mol
LogP-0.13
Rot. Bonds5

About 1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid

1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid (PubChem CID 158480109) has the molecular formula C72H15F3N2O5 and a molecular weight of 1044.91 g/mol. Its IUPAC name is 1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid
PubChem CID158480109
Molecular FormulaC72H15F3N2O5
Molecular Weight1044.91 g/mol
Exact Mass1044.09
IUPAC Name1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;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#C.NCCOCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C62H2.C8H12N2O3.C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;9-3-5-13-6-4-10-7(11)1-2-8(10)12;3-2(4,5)1(6)7/h1-2H;1-2H,3-6,9H2;(H,6,7)
InChIKeyNSKQPGVGQZOJGI-UHFFFAOYSA-N
XLogP-0.13
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001044.91
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(2-(2-Aminoethoxy)ethyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate
CID 68636016
Mal-PEG2-NH2 (TFA)
CID 71311614
2-(2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy)ethanaminium 2,2,2-trifluoroacetate
CID 117667170
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
2-(2,5-Dioxopyrrol-1-yl)ethyl 3-aminopropanoate;2,2,2-trifluoroacetic acid
CID 162309117
Mal-PEG4-C2-NH2 TFA
CID 154734277
1-(38-Amino-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontyl)-1H-pyrrole-2,5-dione 2,2,2-trifluoroacetate
CID 155906513
Mal-PEG3-NH2 TFA
CID 156026981
1-[2-[2-[2-[2-[2-(2-Aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
CID 177925521
Mal-PEG6-amine TFA salt
CID 177925522
Mal-PEG8-amine TFA salt
CID 177925523

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid (CID 158480109) is 1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;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#C.NCCOCCN1C(=O)C=CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid?
The InChIKey is NSKQPGVGQZOJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H2.C8H12N2O3.C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;9-3-5-13-6-4-10-7(11)1-2-8(10)12;3-2(4,5)1(6)7/h1-2H;1-2H,3-6,9H2;(H,6,7).
What are the key properties of 1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid?
1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid has a molecular weight of 1044.91 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethoxy)ethyl]pyrrole-2,5-dione;dohexaconta-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-hentriacontayne;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158480109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).