(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C28H24N2O2 — CID 11339166

IUPAC(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C/C2=C([O-])/C(=C\c3ccc4ccccc4[n+]3CC)C2=O)C=Cc2ccccc21
InChIInChI=1S/C28H24N2O2/c1-3-29-21(15-13-19-9-5-7-11-25(19)29)17-23-27(31)24(28(23)32)18-22-16-14-20-10-6-8-12-26(20)30(22)4-2/h5-18H,3-4H2,1-2H3
InChIKeyZORPGRAHFNSLGR-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.16
Rot. Bonds4

About (4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 11339166) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID11339166
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C/C2=C([O-])/C(=C\c3ccc4ccccc4[n+]3CC)C2=O)C=Cc2ccccc21
InChIInChI=1S/C28H24N2O2/c1-3-29-21(15-13-19-9-5-7-11-25(19)29)17-23-27(31)24(28(23)32)18-22-16-14-20-10-6-8-12-26(20)30(22)4-2/h5-18H,3-4H2,1-2H3
InChIKeyZORPGRAHFNSLGR-UHFFFAOYSA-N
XLogP4.16
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-4-[[1-[3-(trimethylazaniumyl)propyl]quinolin-1-ium-2-yl]methylidene]-2-[[1-[3-(trimethylazaniumyl)propyl]quinolin-2-ylidene]methyl]cyclobuten-1-olate
CID 158843380
1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242
3,4-diethoxycyclobut-3-ene-1,2-dione;bis(3-ethoxy-4-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclobut-3-ene-1,2-dione);2-[[1-(2-ethoxy-2-oxoethyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;ethyl 2-(3,3-dimethyl-2-methylideneindol-1-yl)acetate;1-ethyl-2-methylquinolin-1-ium;methane;iodide;dihydrate
CID 157175284
(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
CID 54603538
2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 159893944
(1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione
CID 173492811
carbanide;1-ethyl-2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-methylhex-2-enylidene]quinoline
CID 162118638
1-ethyl-2-[2-[3-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]quinoline iodide
CID 53422446
1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)-2-[(1-ethyl-2H-quinolin-2-yl)methyl]prop-2-enylidene]quinoline
CID 58583781
(2E)-1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline
CID 2192568
1-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-6-methylquinoline iodide
CID 171149843
potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
CID 137145955

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 11339166) is (4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCN1/C(=C/C2=C([O-])/C(=C\c3ccc4ccccc4[n+]3CC)C2=O)C=Cc2ccccc21.
What is the InChIKey of (4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is ZORPGRAHFNSLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-3-29-21(15-13-19-9-5-7-11-25(19)29)17-23-27(31)24(28(23)32)18-22-16-14-20-10-6-8-12-26(20)30(22)4-2/h5-18H,3-4H2,1-2H3.
What are the key properties of (4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 420.51 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 11339166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).