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

C16H30N2O2S — CID 512861

IUPAC3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione
SMILESCCCCCCCCCN1C(=O)CC(C)(SCCN)C1=O
InChIInChI=1S/C16H30N2O2S/c1-3-4-5-6-7-8-9-11-18-14(19)13-16(2,15(18)20)21-12-10-17/h3-13,17H2,1-2H3
InChIKeyLCBQJXKMMSMMFS-UHFFFAOYSA-N
MW314.50 g/mol
LogP2.95
Rot. Bonds11

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

3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione (PubChem CID 512861) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione
PubChem CID512861
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Name3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione
SMILESCCCCCCCCCN1C(=O)CC(C)(SCCN)C1=O
InChIInChI=1S/C16H30N2O2S/c1-3-4-5-6-7-8-9-11-18-14(19)13-16(2,15(18)20)21-12-10-17/h3-13,17H2,1-2H3
InChIKeyLCBQJXKMMSMMFS-UHFFFAOYSA-N
XLogP2.95
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione (CID 512861) is 3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione is CCCCCCCCCN1C(=O)CC(C)(SCCN)C1=O.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione?
The InChIKey is LCBQJXKMMSMMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-3-4-5-6-7-8-9-11-18-14(19)13-16(2,15(18)20)21-12-10-17/h3-13,17H2,1-2H3.
What are the key properties of 3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione?
3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione has a molecular weight of 314.50 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-3-methyl-1-nonylpyrrolidine-2,5-dione is sourced from PubChem (CID 512861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).