4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate

C30H25F3N2O2 — CID 161295458

IUPAC4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate
SMILESCCN1C=CC(=CC2=C([O-])C(=Cc3cc[n+](CC)c4ccc(C)cc34)C2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H25F3N2O2/c1-4-34-12-10-19(22-14-18(3)6-8-26(22)34)15-24-28(36)25(29(24)37)16-20-11-13-35(5-2)27-9-7-21(17-23(20)27)30(31,32)33/h6-17H,4-5H2,1-3H3
InChIKeyVGXJNNLQMFUXPA-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.49
Rot. Bonds4

About 4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate

4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate (PubChem CID 161295458) has the molecular formula C30H25F3N2O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate
PubChem CID161295458
Molecular FormulaC30H25F3N2O2
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Name4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate
SMILESCCN1C=CC(=CC2=C([O-])C(=Cc3cc[n+](CC)c4ccc(C)cc34)C2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C30H25F3N2O2/c1-4-34-12-10-19(22-14-18(3)6-8-26(22)34)15-24-28(36)25(29(24)37)16-20-11-13-35(5-2)27-9-7-21(17-23(20)27)30(31,32)33/h6-17H,4-5H2,1-3H3
InChIKeyVGXJNNLQMFUXPA-UHFFFAOYSA-N
XLogP5.49
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of 4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate (CID 161295458) is 4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate is CCN1C=CC(=CC2=C([O-])C(=Cc3cc[n+](CC)c4ccc(C)cc34)C2=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate?
The InChIKey is VGXJNNLQMFUXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O2/c1-4-34-12-10-19(22-14-18(3)6-8-26(22)34)15-24-28(36)25(29(24)37)16-20-11-13-35(5-2)27-9-7-21(17-23(20)27)30(31,32)33/h6-17H,4-5H2,1-3H3.
What are the key properties of 4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate?
4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 502.54 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-6-methylquinolin-1-ium-4-yl)methylidene]-2-[[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 161295458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).