1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione

C24H43NO3S — CID 59253374

IUPAC1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione
SMILESCC(C)CCCSC1CC(=O)N(CCCCCCCCCCC(=O)C(C)C)C1=O
InChIInChI=1S/C24H43NO3S/c1-19(2)14-13-17-29-22-18-23(27)25(24(22)28)16-12-10-8-6-5-7-9-11-15-21(26)20(3)4/h19-20,22H,5-18H2,1-4H3
InChIKeyBHJDOCLUBJRKDT-UHFFFAOYSA-N
MW425.68 g/mol
LogP6.02
Rot. Bonds17

About 1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione

1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 59253374) has the molecular formula C24H43NO3S and a molecular weight of 425.68 g/mol. Its IUPAC name is 1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione
PubChem CID59253374
Molecular FormulaC24H43NO3S
Molecular Weight425.68 g/mol
Exact Mass425.30
IUPAC Name1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione
SMILESCC(C)CCCSC1CC(=O)N(CCCCCCCCCCC(=O)C(C)C)C1=O
InChIInChI=1S/C24H43NO3S/c1-19(2)14-13-17-29-22-18-23(27)25(24(22)28)16-12-10-8-6-5-7-9-11-15-21(26)20(3)4/h19-20,22H,5-18H2,1-4H3
InChIKeyBHJDOCLUBJRKDT-UHFFFAOYSA-N
XLogP6.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.68
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione (CID 59253374) is 1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione is CC(C)CCCSC1CC(=O)N(CCCCCCCCCCC(=O)C(C)C)C1=O.
What is the InChIKey of 1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is BHJDOCLUBJRKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO3S/c1-19(2)14-13-17-29-22-18-23(27)25(24(22)28)16-12-10-8-6-5-7-9-11-15-21(26)20(3)4/h19-20,22H,5-18H2,1-4H3.
What are the key properties of 1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione?
1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 425.68 g/mol, XLogP of 6.02, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 59253374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).