1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione

C98H191N5O4 — CID 101132594

IUPAC1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1CC(=O)N(CCNCCNCCNCCN2C(=O)CC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C2=O)C1=O
InChIInChI=1S/C98H191N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-94-92-96(105)103(98(94)107)90-88-101-86-84-99-83-85-100-87-89-102-95(104)91-93(97(102)106)81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h93-94,99-101H,3-92H2,1-2H3
InChIKeyUKFMXSTZHLTTFK-UHFFFAOYSA-N
MW1503.64 g/mol
LogP29.75
Rot. Bonds92

About 1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione

1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione (PubChem CID 101132594) has the molecular formula C98H191N5O4 and a molecular weight of 1503.64 g/mol. Its IUPAC name is 1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione
PubChem CID101132594
Molecular FormulaC98H191N5O4
Molecular Weight1503.64 g/mol
Exact Mass1502.49
IUPAC Name1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1CC(=O)N(CCNCCNCCNCCN2C(=O)CC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C2=O)C1=O
InChIInChI=1S/C98H191N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-94-92-96(105)103(98(94)107)90-88-101-86-84-99-83-85-100-87-89-102-95(104)91-93(97(102)106)81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h93-94,99-101H,3-92H2,1-2H3
InChIKeyUKFMXSTZHLTTFK-UHFFFAOYSA-N
XLogP29.75
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds92
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001503.64
LogP ≤ 529.75
H-Bond Donors ≤ 53
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-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione (CID 101132594) is 1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1CC(=O)N(CCNCCNCCNCCN2C(=O)CC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)C2=O)C1=O.
What is the InChIKey of 1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione?
The InChIKey is UKFMXSTZHLTTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H191N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-82-94-92-96(105)103(98(94)107)90-88-101-86-84-99-83-85-100-87-89-102-95(104)91-93(97(102)106)81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h93-94,99-101H,3-92H2,1-2H3.
What are the key properties of 1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione?
1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione has a molecular weight of 1503.64 g/mol, XLogP of 29.75, 92 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione is sourced from PubChem (CID 101132594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).