3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione

C15H28N2O2S — CID 512847

IUPAC3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
SMILESCCCCCCCCCN1C(=O)CC(SCCN)C1=O
InChIInChI=1S/C15H28N2O2S/c1-2-3-4-5-6-7-8-10-17-14(18)12-13(15(17)19)20-11-9-16/h13H,2-12,16H2,1H3
InChIKeyKQXMTXGBYWAQQF-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.56
Rot. Bonds11

About 3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione

3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione (PubChem CID 512847) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
PubChem CID512847
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
SMILESCCCCCCCCCN1C(=O)CC(SCCN)C1=O
InChIInChI=1S/C15H28N2O2S/c1-2-3-4-5-6-7-8-10-17-14(18)12-13(15(17)19)20-11-9-16/h13H,2-12,16H2,1H3
InChIKeyKQXMTXGBYWAQQF-UHFFFAOYSA-N
XLogP2.56
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
dodecyl-[2-(3-dodecylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethyl]-dimethylazanium
CID 132504655
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
1-octadecyl-3-(4-sulfanylphenyl)sulfanylpyrrolidine-2,5-dione
CID 71426691
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
ethane;1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784408
3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione (CID 512847) is 3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione is CCCCCCCCCN1C(=O)CC(SCCN)C1=O.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione?
The InChIKey is KQXMTXGBYWAQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-2-3-4-5-6-7-8-10-17-14(18)12-13(15(17)19)20-11-9-16/h13H,2-12,16H2,1H3.
What are the key properties of 3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione?
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione has a molecular weight of 300.47 g/mol, XLogP of 2.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione is sourced from PubChem (CID 512847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).