3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium

C27H35N2O3+ — CID 4120455

IUPAC3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2cc(C)ccc2C)C1c1ccc(C)cc1
InChIInChI=1S/C27H34N2O3/c1-6-28(7-2)15-8-16-29-24(21-13-10-18(3)11-14-21)23(26(31)27(29)32)25(30)22-17-19(4)9-12-20(22)5/h9-14,17,24,30H,6-8,15-16H2,1-5H3/p+1
InChIKeyITVWAWFZYYLFFC-UHFFFAOYSA-O
MW435.59 g/mol
LogP3.35
Rot. Bonds8

About 3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium

3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium (PubChem CID 4120455) has the molecular formula C27H35N2O3+ and a molecular weight of 435.59 g/mol. Its IUPAC name is 3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium.

Molecular Properties

Compound Name3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium
PubChem CID4120455
Molecular FormulaC27H35N2O3+
Molecular Weight435.59 g/mol
Exact Mass435.26
IUPAC Name3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium
SMILESCC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2cc(C)ccc2C)C1c1ccc(C)cc1
InChIInChI=1S/C27H34N2O3/c1-6-28(7-2)15-8-16-29-24(21-13-10-18(3)11-14-21)23(26(31)27(29)32)25(30)22-17-19(4)9-12-20(22)5/h9-14,17,24,30H,6-8,15-16H2,1-5H3/p+1
InChIKeyITVWAWFZYYLFFC-UHFFFAOYSA-O
XLogP3.35
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]ethyl-diethylazanium
CID 6964482
3-[(2R)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium
CID 7401083
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6122970
(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6267397
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4711285
2-[(5S)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-diethylazanium
CID 6964484
2-[(2R)-2-(4-chlorophenyl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 6973470
2-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4115577
(4E)-1-[3-(diethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
CID 6267545
(4E)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6122744
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108612828
2-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4115570

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium?
The IUPAC name of 3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium (CID 4120455) is 3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium.
What is the SMILES notation for 3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium?
The canonical SMILES for 3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium is CC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2cc(C)ccc2C)C1c1ccc(C)cc1.
What is the InChIKey of 3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium?
The InChIKey is ITVWAWFZYYLFFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H34N2O3/c1-6-28(7-2)15-8-16-29-24(21-13-10-18(3)11-14-21)23(26(31)27(29)32)25(30)22-17-19(4)9-12-20(22)5/h9-14,17,24,30H,6-8,15-16H2,1-5H3/p+1.
What are the key properties of 3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium?
3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium has a molecular weight of 435.59 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium is sourced from PubChem (CID 4120455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).