1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione

C20H18N5O5+ — CID 22750243

IUPAC1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione
SMILESC[n+]1ccccc1.O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChIInChI=1S/C14H10N4O5.C6H8N/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;1-7-5-3-2-4-6-7/h1-7H,8H2,(H,16,19,20);2-6H,1H3/q;+1/b15-7+;
InChIKeyMZVUQTMGKUCNEC-HAZZGOGXSA-N
MW408.39 g/mol
LogP2.25
Rot. Bonds4

About 1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione

1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione (PubChem CID 22750243) has the molecular formula C20H18N5O5+ and a molecular weight of 408.39 g/mol. Its IUPAC name is 1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione
PubChem CID22750243
Molecular FormulaC20H18N5O5+
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione
SMILESC[n+]1ccccc1.O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
InChIInChI=1S/C14H10N4O5.C6H8N/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;1-7-5-3-2-4-6-7/h1-7H,8H2,(H,16,19,20);2-6H,1H3/q;+1/b15-7+;
InChIKeyMZVUQTMGKUCNEC-HAZZGOGXSA-N
XLogP2.25
TPSA121.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[5-(4-nitrophenyl)furan-3-yl]methylideneamino]imidazolidine-2,4-dione
CID 18327296
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 6604200
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione
CID 26918
2,4-Imidazolidinedione, 1-[[(5-nitro-2-furanyl)methylene]amino]-, sodium salt (1:1)
CID 77176029
1-[(E)-[5-(4-azidophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione
CID 10448086
(Z)-N-(4-methylpiperazin-1-yl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine
CID 5403502
1-[(5-pyrimidin-2-ylfuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 175428899
[5-[(E)-(2,4-dioxoimidazolidin-1-yl)iminomethyl]furan-2-yl]-hydroxy-oxoazanium
CID 157046616
(2Z)-2-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135958588
(2E)-2-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135779965
6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6041193
[3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate
CID 172941817

Frequently Asked Questions

What is the IUPAC name of 1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione?
The IUPAC name of 1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione (CID 22750243) is 1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione.
What is the SMILES notation for 1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione?
The canonical SMILES for 1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione is C[n+]1ccccc1.O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1.
What is the InChIKey of 1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione?
The InChIKey is MZVUQTMGKUCNEC-HAZZGOGXSA-N. The full InChI is InChI=1S/C14H10N4O5.C6H8N/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;1-7-5-3-2-4-6-7/h1-7H,8H2,(H,16,19,20);2-6H,1H3/q;+1/b15-7+;.
What are the key properties of 1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione?
1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione has a molecular weight of 408.39 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione is sourced from PubChem (CID 22750243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).