2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

C24H27N2O5+ — CID 7401097

IUPAC2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H26N2O5/c1-14-5-6-15(2)17(11-14)22(27)20-21(16-7-8-18-19(12-16)31-13-30-18)26(10-9-25(3)4)24(29)23(20)28/h5-8,11-12,21,27H,9-10,13H2,1-4H3/p+1/t21-/m0/s1
InChIKeyCQYUUKBFPDNGHX-NRFANRHFSA-O
MW423.49 g/mol
LogP1.60
Rot. Bonds5

About 2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 7401097) has the molecular formula C24H27N2O5+ and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID7401097
Molecular FormulaC24H27N2O5+
Molecular Weight423.49 g/mol
Exact Mass423.19
IUPAC Name2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H26N2O5/c1-14-5-6-15(2)17(11-14)22(27)20-21(16-7-8-18-19(12-16)31-13-30-18)26(10-9-25(3)4)24(29)23(20)28/h5-8,11-12,21,27H,9-10,13H2,1-4H3/p+1/t21-/m0/s1
InChIKeyCQYUUKBFPDNGHX-NRFANRHFSA-O
XLogP1.60
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(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
2-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 4115570
3-[3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-diethylazanium
CID 4120455
(4E)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5290616
(4E,5R)-5-(1,3-benzodioxol-5-yl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98399838
[4-[(3E)-1-[2-(dimethylamino)ethyl]-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611141
6-[(3Z)-2-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 56919407
(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619916
2-[(2R)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7381066
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4711285
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108620090

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (CID 7401097) is 2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is CQYUUKBFPDNGHX-NRFANRHFSA-O. The full InChI is InChI=1S/C24H26N2O5/c1-14-5-6-15(2)17(11-14)22(27)20-21(16-7-8-18-19(12-16)31-13-30-18)26(10-9-25(3)4)24(29)23(20)28/h5-8,11-12,21,27H,9-10,13H2,1-4H3/p+1/t21-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 423.49 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,3-benzodioxol-5-yl)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7401097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).