1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline

C23H23N2+ — CID 4193575

IUPAC1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
SMILESCCN1C=CC(=Cc2cc[n+](CC)c3ccccc23)c2ccccc21
InChIInChI=1S/C23H23N2/c1-3-24-15-13-18(20-9-5-7-11-22(20)24)17-19-14-16-25(4-2)23-12-8-6-10-21(19)23/h5-17H,3-4H2,1-2H3/q+1
InChIKeyPBYSOAALDIVUSK-UHFFFAOYSA-N
MW327.45 g/mol
LogP5.04
Rot. Bonds3

About 1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline

1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline (PubChem CID 4193575) has the molecular formula C23H23N2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline.

Molecular Properties

Compound Name1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
PubChem CID4193575
Molecular FormulaC23H23N2+
Molecular Weight327.45 g/mol
Exact Mass327.19
IUPAC Name1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
SMILESCCN1C=CC(=Cc2cc[n+](CC)c3ccccc23)c2ccccc21
InChIInChI=1S/C23H23N2/c1-3-24-15-13-18(20-9-5-7-11-22(20)24)17-19-14-16-25(4-2)23-12-8-6-10-21(19)23/h5-17H,3-4H2,1-2H3/q+1
InChIKeyPBYSOAALDIVUSK-UHFFFAOYSA-N
XLogP5.04
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453
1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium
CID 54488715
(4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide
CID 88748709
1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422459
1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium
CID 174145759
(4E)-1-ethyl-4-[(2E)-2-[3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline bromide
CID 44669586
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole
CID 58276102
(4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate
CID 56845169
3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole
CID 53422461
4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58988369
4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine
CID 173497507
3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-[3-[(4E)-4-ethylidenequinolin-1-yl]propyl]-dimethylazanium
CID 59853377

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline?
The IUPAC name of 1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline (CID 4193575) is 1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline.
What is the SMILES notation for 1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline?
The canonical SMILES for 1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline is CCN1C=CC(=Cc2cc[n+](CC)c3ccccc23)c2ccccc21.
What is the InChIKey of 1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline?
The InChIKey is PBYSOAALDIVUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2/c1-3-24-15-13-18(20-9-5-7-11-22(20)24)17-19-14-16-25(4-2)23-12-8-6-10-21(19)23/h5-17H,3-4H2,1-2H3/q+1.
What are the key properties of 1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline?
1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline has a molecular weight of 327.45 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline is sourced from PubChem (CID 4193575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).