trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium

C60H121N2O+ — CID 67875856

IUPACtrioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCN1CCCC1=O
InChIInChI=1S/C60H121N2O/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56-62(59-55-61-54-52-53-60(61)63,57-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-59H2,1-3H3/q+1
InChIKeyCSBISPQHEKTTPE-UHFFFAOYSA-N
MW886.64 g/mol
LogP20.21
Rot. Bonds54

About trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium

trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium (PubChem CID 67875856) has the molecular formula C60H121N2O+ and a molecular weight of 886.64 g/mol. Its IUPAC name is trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium.

Molecular Properties

Compound Nametrioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium
PubChem CID67875856
Molecular FormulaC60H121N2O+
Molecular Weight886.64 g/mol
Exact Mass885.95
IUPAC Nametrioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCN1CCCC1=O
InChIInChI=1S/C60H121N2O/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56-62(59-55-61-54-52-53-60(61)63,57-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-59H2,1-3H3/q+1
InChIKeyCSBISPQHEKTTPE-UHFFFAOYSA-N
XLogP20.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds54
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.64
LogP ≤ 520.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
dodecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
CID 14093945
1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one
CID 157493291
dimethyl-[3-(methylaminomethyl)-1,5-bis(2-oxopyrrolidin-1-yl)pentan-3-yl]-nonylazanium
CID 70387510
dimethyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-tetradecylazanium
CID 121391981
2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 19837413
butane-1-sulfonic acid;1-octylpyrrolidin-2-one
CID 174526304
1-decylpyrrolidin-2-one;1-dodecylpyrrolidin-2-one;1-heptylpyrrolidin-2-one;1-hexylpyrrolidin-2-one;1-methylazepan-2-one;1-nonylpyrrolidin-2-one;1-octylpyrrolidin-2-one;1-propylazepan-2-one
CID 173181742
dimethyl-[2-[methyl-nonyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
CID 19837399
1-(2-silylethyl)pyrrolidin-2-one
CID 154480854
trimethyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium
CID 23918

Frequently Asked Questions

What is the IUPAC name of trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium?
The IUPAC name of trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium (CID 67875856) is trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium.
What is the SMILES notation for trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium?
The canonical SMILES for trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium is CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCN1CCCC1=O.
What is the InChIKey of trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium?
The InChIKey is CSBISPQHEKTTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H121N2O/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56-62(59-55-61-54-52-53-60(61)63,57-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)58-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-59H2,1-3H3/q+1.
What are the key properties of trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium?
trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium has a molecular weight of 886.64 g/mol, XLogP of 20.21, 54 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium is sourced from PubChem (CID 67875856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).