diethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium

C33H65N4O2+ — CID 70386681

IUPACdiethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)C(CCNCC)(CN1CCCC1=O)CN1CCCC1=O
InChIInChI=1S/C33H65N4O2/c1-5-9-10-11-12-13-14-15-16-17-18-19-28-37(7-3,8-4)33(24-25-34-6-2,29-35-26-20-22-31(35)38)30-36-27-21-23-32(36)39/h34H,5-30H2,1-4H3/q+1
InChIKeyMOOIMKTXYSOCEQ-UHFFFAOYSA-N
MW549.91 g/mol
LogP6.53
Rot. Bonds24

About diethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium

diethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium (PubChem CID 70386681) has the molecular formula C33H65N4O2+ and a molecular weight of 549.91 g/mol. Its IUPAC name is diethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium.

Molecular Properties

Compound Namediethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium
PubChem CID70386681
Molecular FormulaC33H65N4O2+
Molecular Weight549.91 g/mol
Exact Mass549.51
IUPAC Namediethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)C(CCNCC)(CN1CCCC1=O)CN1CCCC1=O
InChIInChI=1S/C33H65N4O2/c1-5-9-10-11-12-13-14-15-16-17-18-19-28-37(7-3,8-4)33(24-25-34-6-2,29-35-26-20-22-31(35)38)30-36-27-21-23-32(36)39/h34H,5-30H2,1-4H3/q+1
InChIKeyMOOIMKTXYSOCEQ-UHFFFAOYSA-N
XLogP6.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.91
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

dodecyl-dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azanium chloride
CID 14093945
trioctadecyl-[2-(2-oxopyrrolidin-1-yl)ethyl]azanium
CID 67875856
dimethyl-[3-(methylaminomethyl)-1,5-bis(2-oxopyrrolidin-1-yl)pentan-3-yl]-nonylazanium
CID 70387510
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
2-[dimethyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl-dodecyl-methyl-[(2-oxopyrrolidin-1-yl)methyl]azanium
CID 19837413
1-(2,2-dimethylhexyl)pyrrolidin-2-one
CID 129135840
dimethyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-tetradecylazanium
CID 121391981
dimethyl-[2-[methyl-nonyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]ethyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
CID 19837399
dimethyl-[(2-oxopyrrolidin-1-yl)methyl]-(4-tetradecoxybutyl)azanium chloride
CID 67875719
1-[2-(ethylamino)ethyl]piperidin-2-one
CID 61387338
ethyl-methyl-[3-(octadecanoylamino)propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium bromide
CID 70357841

Frequently Asked Questions

What is the IUPAC name of diethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium?
The IUPAC name of diethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium (CID 70386681) is diethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium.
What is the SMILES notation for diethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium?
The canonical SMILES for diethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium is CCCCCCCCCCCCCC[N+](CC)(CC)C(CCNCC)(CN1CCCC1=O)CN1CCCC1=O.
What is the InChIKey of diethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium?
The InChIKey is MOOIMKTXYSOCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65N4O2/c1-5-9-10-11-12-13-14-15-16-17-18-19-28-37(7-3,8-4)33(24-25-34-6-2,29-35-26-20-22-31(35)38)30-36-27-21-23-32(36)39/h34H,5-30H2,1-4H3/q+1.
What are the key properties of diethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium?
diethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium has a molecular weight of 549.91 g/mol, XLogP of 6.53, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-(ethylamino)-1-(2-oxopyrrolidin-1-yl)-2-[(2-oxopyrrolidin-1-yl)methyl]butan-2-yl]-tetradecylazanium is sourced from PubChem (CID 70386681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).