3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

C23H29N2O4+ — CID 4753092

IUPAC3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(C)o2)c1
InChIInChI=1S/C23H28N2O4/c1-14-7-8-15(2)17(13-14)21(26)19-20(18-10-9-16(3)29-18)25(23(28)22(19)27)12-6-11-24(4)5/h7-10,13,19-20H,6,11-12H2,1-5H3/p+1
InChIKeyDDHQUIHFXTZAHZ-UHFFFAOYSA-O
MW397.50 g/mol
LogP1.69
Rot. Bonds7

About 3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 4753092) has the molecular formula C23H29N2O4+ and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID4753092
Molecular FormulaC23H29N2O4+
Molecular Weight397.50 g/mol
Exact Mass397.21
IUPAC Name3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(C)o2)c1
InChIInChI=1S/C23H28N2O4/c1-14-7-8-15(2)17(13-14)21(26)19-20(18-10-9-16(3)29-18)25(23(28)22(19)27)12-6-11-24(4)5/h7-10,13,19-20H,6,11-12H2,1-5H3/p+1
InChIKeyDDHQUIHFXTZAHZ-UHFFFAOYSA-O
XLogP1.69
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium with MolForge

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Related Compounds

dimethyl-[3-[3-(4-methylbenzoyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium
CID 4756387
1-[2-(dimethylamino)ethyl]-4-(2,5-dimethylbenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4115572
3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757504
1-[2-(dimethylamino)ethyl]-4-(furan-2-carbonyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 5086510
dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium
CID 4757946
4-(2,5-dimethylbenzoyl)-5-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4120453
(4Z)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 6200661
3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4751542
3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4756985
3-[(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 6980672
4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-methylfuran-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 91896319
3-[2-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4758176

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 4753092) is 3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(C)o2)c1.
What is the InChIKey of 3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is DDHQUIHFXTZAHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N2O4/c1-14-7-8-15(2)17(13-14)21(26)19-20(18-10-9-16(3)29-18)25(23(28)22(19)27)12-6-11-24(4)5/h7-10,13,19-20H,6,11-12H2,1-5H3/p+1.
What are the key properties of 3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 397.50 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 4753092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).