1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline

C19H21N2+ — CID 53422444

IUPAC1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
SMILESCCN1C(=Cc2cccc[n+]2CC)C=Cc2ccccc21
InChIInChI=1S/C19H21N2/c1-3-20-14-8-7-10-17(20)15-18-13-12-16-9-5-6-11-19(16)21(18)4-2/h5-15H,3-4H2,1-2H3/q+1
InChIKeyXMNLWLVYQGMRMR-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.89
Rot. Bonds3

About 1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline

1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline (PubChem CID 53422444) has the molecular formula C19H21N2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
PubChem CID53422444
Molecular FormulaC19H21N2+
Molecular Weight277.39 g/mol
Exact Mass277.17
IUPAC Name1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
SMILESCCN1C(=Cc2cccc[n+]2CC)C=Cc2ccccc21
InChIInChI=1S/C19H21N2/c1-3-20-14-8-7-10-17(20)15-18-13-12-16-9-5-6-11-19(16)21(18)4-2/h5-15H,3-4H2,1-2H3/q+1
InChIKeyXMNLWLVYQGMRMR-UHFFFAOYSA-N
XLogP3.89
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
CID 7514091
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
CID 45488339
2-[(1-ethylquinolin-2-ylidene)methyl]-3-methyl-1,3-thiazol-3-ium iodide
CID 74337192
(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline
CID 6618664
3-ethyl-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-4-phenyl-1,3-oxazol-3-ium
CID 135848158
1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422459
3-[(2E)-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinolin-1-yl]propane-1-sulfonate
CID 2422138
(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide
CID 143650003
1-ethyl-2-[(1-ethylquinolin-2-ylidene)methyl]-4,5-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium
CID 4294456
1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166
(2Z,5Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-5-[(2E)-2-(1-ethylquinolin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
CID 11533950

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline?
The IUPAC name of 1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline (CID 53422444) is 1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline?
The canonical SMILES for 1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline is CCN1C(=Cc2cccc[n+]2CC)C=Cc2ccccc21.
What is the InChIKey of 1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline?
The InChIKey is XMNLWLVYQGMRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2/c1-3-20-14-8-7-10-17(20)15-18-13-12-16-9-5-6-11-19(16)21(18)4-2/h5-15H,3-4H2,1-2H3/q+1.
What are the key properties of 1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline?
1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline has a molecular weight of 277.39 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline is sourced from PubChem (CID 53422444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).