(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'}

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Related Compounds

1,1'-Diethyl-2,2'-cyanine iodide
CID 5484462
Pinacyanol chloride
CID 6364575
Carbocyanine
CID 5463350
1-ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium
CID 1551050
Pseudoisocyanine chloride
CID 5717105
1,1'-Diethyl-2,2'-dicarbocyanine iodide
CID 5702691
Quinolinium, 1-ethyl-2-[(1-ethyl-2(1H)-quinolinylidene)methyl]-, iodide
CID 75463
1-Ethyl-2-((1-ethyl-2(1H)-quinolinylidene)methyl)quinolinium
CID 5484463
1-ethyl-2-((1E,3Z)-3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl)quinolin-1-ium iodide
CID 5709754
Pinacyanol bromide
CID 16211815
Decynium 22
CID 101932
1-ethyl-2-[(1E,3Z)-3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium
CID 1551052

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).