3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

C25H32N3O4+ — CID 4756985

IUPAC3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H31N3O4/c1-26(2)15-6-16-28-22(17-7-11-19(12-8-17)27(3)4)21(24(30)25(28)31)23(29)18-9-13-20(32-5)14-10-18/h7-14,21-22H,6,15-16H2,1-5H3/p+1
InChIKeyXQEYRVKWFSUVAI-UHFFFAOYSA-O
MW438.55 g/mol
LogP1.25
Rot. Bonds9

About 3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 4756985) has the molecular formula C25H32N3O4+ and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID4756985
Molecular FormulaC25H32N3O4+
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H31N3O4/c1-26(2)15-6-16-28-22(17-7-11-19(12-8-17)27(3)4)21(24(30)25(28)31)23(29)18-9-13-20(32-5)14-10-18/h7-14,21-22H,6,15-16H2,1-5H3/p+1
InChIKeyXQEYRVKWFSUVAI-UHFFFAOYSA-O
XLogP1.25
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[3-[3-(4-methylbenzoyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium
CID 4756387
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 4099421
1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4757075
3-[2-(4-methoxyphenyl)-3-(4-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propanoate
CID 4099420
3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4751542
1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 4754207
3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757504
5-(4-methoxyphenyl)-4-(4-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4756578
3-[2-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4758176
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-(4-methoxy-2-methylbenzoyl)pyrrolidine-2,3-dione
CID 4757490
4-(4-bromobenzoyl)-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 44508398
dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium
CID 4757946

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 4756985) is 3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is COc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is XQEYRVKWFSUVAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31N3O4/c1-26(2)15-6-16-28-22(17-7-11-19(12-8-17)27(3)4)21(24(30)25(28)31)23(29)18-9-13-20(32-5)14-10-18/h7-14,21-22H,6,15-16H2,1-5H3/p+1.
What are the key properties of 3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 438.55 g/mol, XLogP of 1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 4756985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).