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

C26H20N2O2 — CID 59171305

IUPAC4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCN1C=CC(=CC2=C([O-])C(=Cc3cc[n+](C)c4ccccc34)C2=O)c2ccccc21
InChIInChI=1S/C26H20N2O2/c1-27-13-11-17(19-7-3-5-9-23(19)27)15-21-25(29)22(26(21)30)16-18-12-14-28(2)24-10-6-4-8-20(18)24/h3-16H,1-2H3
InChIKeyLXCOJYDQWZNAKK-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.29
Rot. Bonds2

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

4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 59171305) has the molecular formula C26H20N2O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID59171305
Molecular FormulaC26H20N2O2
Molecular Weight392.46 g/mol
Exact Mass392.15
IUPAC Name4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCN1C=CC(=CC2=C([O-])C(=Cc3cc[n+](C)c4ccccc34)C2=O)c2ccccc21
InChIInChI=1S/C26H20N2O2/c1-27-13-11-17(19-7-3-5-9-23(19)27)15-21-25(29)22(26(21)30)16-18-12-14-28(2)24-10-6-4-8-20(18)24/h3-16H,1-2H3
InChIKeyLXCOJYDQWZNAKK-UHFFFAOYSA-N
XLogP3.29
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.29
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 4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-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

(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride
CID 54603222
(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline
CID 20641135
(4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline
CID 171517560
(4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide
CID 44669393
4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58988369
N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate
CID 159192362
1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
CID 4193575
[1-methyl-4-[3-(1-methylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium-3-yl]methanol
CID 174145762
1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium
CID 54488715
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 134124024
4-[(4-carboxy-1-methylquinolin-1-ium-2-yl)methylidene]-2-[(4-carboxy-1-methylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 59875861
4-[(1,6-dimethylquinolin-1-ium-4-yl)methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 167588063

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of 4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 59171305) is 4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate is CN1C=CC(=CC2=C([O-])C(=Cc3cc[n+](C)c4ccccc34)C2=O)c2ccccc21.
What is the InChIKey of 4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is LXCOJYDQWZNAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2/c1-27-13-11-17(19-7-3-5-9-23(19)27)15-21-25(29)22(26(21)30)16-18-12-14-28(2)24-10-6-4-8-20(18)24/h3-16H,1-2H3.
What are the key properties of 4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate?
4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 392.46 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59171305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).