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

C29H24F3N2O2+ — CID 167588063

IUPAC4-[(1,6-dimethylquinolin-1-ium-4-yl)methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCN1C=C/C(=C\C2=C(O)C(=Cc3cc[n+](C)c4ccc(C)cc34)C2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C29H23F3N2O2/c1-4-34-12-10-19(22-16-20(29(30,31)32)6-8-26(22)34)15-24-27(35)23(28(24)36)14-18-9-11-33(3)25-7-5-17(2)13-21(18)25/h5-16H,4H2,1-3H3/p+1
InChIKeyFGKWYYFKCPSRRL-UHFFFAOYSA-O
MW489.52 g/mol
LogP6.21
Rot. Bonds3

About 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

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 (PubChem CID 167588063) has the molecular formula C29H24F3N2O2+ and a molecular weight of 489.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(1,6-dimethylquinolin-1-ium-4-yl)methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID167588063
Molecular FormulaC29H24F3N2O2+
Molecular Weight489.52 g/mol
Exact Mass489.18
IUPAC Name4-[(1,6-dimethylquinolin-1-ium-4-yl)methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCN1C=C/C(=C\C2=C(O)C(=Cc3cc[n+](C)c4ccc(C)cc34)C2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C29H23F3N2O2/c1-4-34-12-10-19(22-16-20(29(30,31)32)6-8-26(22)34)15-24-27(35)23(28(24)36)14-18-9-11-33(3)25-7-5-17(2)13-21(18)25/h5-16H,4H2,1-3H3/p+1
InChIKeyFGKWYYFKCPSRRL-UHFFFAOYSA-O
XLogP6.21
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 56.21
H-Bond Donors ≤ 51
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-[(1,6-dimethylquinolin-1-ium-4-yl)methylidene]-2-[(E)-[1-ethyl-6-(trifluoromethyl)quinolin-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C=C/C(=C\C2=C(O)C(=Cc3cc[n+](C)c4ccc(C)cc34)C2=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 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?
The InChIKey is FGKWYYFKCPSRRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H23F3N2O2/c1-4-34-12-10-19(22-16-20(29(30,31)32)6-8-26(22)34)15-24-27(35)23(28(24)36)14-18-9-11-33(3)25-7-5-17(2)13-21(18)25/h5-16H,4H2,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 489.52 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167588063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).