2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

C22H24N3O5+ — CID 7349311

IUPAC2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H23N3O5/c1-14-7-9-15(10-8-14)20(26)18-19(16-5-4-6-17(13-16)25(29)30)24(12-11-23(2)3)22(28)21(18)27/h4-10,13,19,26H,11-12H2,1-3H3/p+1/t19-/m0/s1
InChIKeyMFZCDHIHSSWHCT-IBGZPJMESA-O
MW410.45 g/mol
LogP1.47
Rot. Bonds6

About 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (PubChem CID 7349311) has the molecular formula C22H24N3O5+ and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
PubChem CID7349311
Molecular FormulaC22H24N3O5+
Molecular Weight410.45 g/mol
Exact Mass410.17
IUPAC Name2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H23N3O5/c1-14-7-9-15(10-8-14)20(26)18-19(16-5-4-6-17(13-16)25(29)30)24(12-11-23(2)3)22(28)21(18)27/h4-10,13,19,26H,11-12H2,1-3H3/p+1/t19-/m0/s1
InChIKeyMFZCDHIHSSWHCT-IBGZPJMESA-O
XLogP1.47
TPSA105.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.47
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2S,3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98376019
(4E,5S)-1-hexadecyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98381078
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98329861
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3373052
1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3799341
(5R)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 129374257
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 6961548
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98330995
2-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]ethyl-dimethylazanium
CID 7232759
N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 1372706
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 41004253
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 126477588

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium (CID 7349311) is 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is Cc1ccc(C(O)=C2C(=O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
The InChIKey is MFZCDHIHSSWHCT-IBGZPJMESA-O. The full InChI is InChI=1S/C22H23N3O5/c1-14-7-9-15(10-8-14)20(26)18-19(16-5-4-6-17(13-16)25(29)30)24(12-11-23(2)3)22(28)21(18)27/h4-10,13,19,26H,11-12H2,1-3H3/p+1/t19-/m0/s1.
What are the key properties of 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium?
2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium has a molecular weight of 410.45 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7349311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).