dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium

C26H35N3O4+2 — CID 4757946

IUPACdimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium
SMILESCc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CCC[NH+](C)C)C1c1cc[nH+]cc1
InChIInChI=1S/C26H33N3O4/c1-17(2)16-33-20-7-8-21(18(3)15-20)24(30)22-23(19-9-11-27-12-10-19)29(26(32)25(22)31)14-6-13-28(4)5/h7-12,15,17,22-23H,6,13-14,16H2,1-5H3/p+2
InChIKeyHOXPVPHSGZCDNN-UHFFFAOYSA-P
MW453.58 g/mol
LogP1.33
Rot. Bonds10

About dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium

dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium (PubChem CID 4757946) has the molecular formula C26H35N3O4+2 and a molecular weight of 453.58 g/mol. Its IUPAC name is dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium
PubChem CID4757946
Molecular FormulaC26H35N3O4+2
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Namedimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium
SMILESCc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CCC[NH+](C)C)C1c1cc[nH+]cc1
InChIInChI=1S/C26H33N3O4/c1-17(2)16-33-20-7-8-21(18(3)15-20)24(30)22-23(19-9-11-27-12-10-19)29(26(32)25(22)31)14-6-13-28(4)5/h7-12,15,17,22-23H,6,13-14,16H2,1-5H3/p+2
InChIKeyHOXPVPHSGZCDNN-UHFFFAOYSA-P
XLogP1.33
TPSA82.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 51.33
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'}

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Related Compounds

3-[3-(4-methoxy-2-methylbenzoyl)-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757504
dimethyl-[3-[3-(4-methylbenzoyl)-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium
CID 4756387
3-[2-[4-(dimethylamino)phenyl]-3-(4-methoxybenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4756985
3-[2-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4758176
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 3978103
diethyl-[2-[2-(4-hydroxyphenyl)-3-(4-methoxy-2-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]ethyl]azanium
CID 4757777
3-[2-(3,4-dichlorophenyl)-3-(4-methoxy-3-methylbenzoyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4751542
3-[3-(2,5-dimethylbenzoyl)-2-(5-methylfuran-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4753092
3-[2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 4757939
1-[2-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 20716286
1-[2-(diethylamino)ethyl]-4-(4-methoxy-2-methylbenzoyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 4757790
5-(4-fluorophenyl)-4-(4-methoxy-2-methylbenzoyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 4757692

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium?
The IUPAC name of dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium (CID 4757946) is dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium?
The canonical SMILES for dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium is Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CCC[NH+](C)C)C1c1cc[nH+]cc1.
What is the InChIKey of dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium?
The InChIKey is HOXPVPHSGZCDNN-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H33N3O4/c1-17(2)16-33-20-7-8-21(18(3)15-20)24(30)22-23(19-9-11-27-12-10-19)29(26(32)25(22)31)14-6-13-28(4)5/h7-12,15,17,22-23H,6,13-14,16H2,1-5H3/p+2.
What are the key properties of dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium?
dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium has a molecular weight of 453.58 g/mol, XLogP of 1.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[4-[2-methyl-4-(2-methylpropoxy)benzoyl]-2,3-dioxo-5-pyridin-1-ium-4-ylpyrrolidin-1-yl]propyl]azanium is sourced from PubChem (CID 4757946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).