1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline

C19H21N2+ — CID 53422459

IUPAC1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
SMILESCCN1C=CC(=Cc2cccc[n+]2CC)c2ccccc21
InChIInChI=1S/C19H21N2/c1-3-20-13-8-7-9-17(20)15-16-12-14-21(4-2)19-11-6-5-10-18(16)19/h5-15H,3-4H2,1-2H3/q+1
InChIKeyXGMYPNDHMGJDGJ-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.89
Rot. Bonds3

About 1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline

1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline (PubChem CID 53422459) has the molecular formula C19H21N2+ and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline.

Molecular Properties

Compound Name1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
PubChem CID53422459
Molecular FormulaC19H21N2+
Molecular Weight277.39 g/mol
Exact Mass277.17
IUPAC Name1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
SMILESCCN1C=CC(=Cc2cccc[n+]2CC)c2ccccc21
InChIInChI=1S/C19H21N2/c1-3-20-13-8-7-9-17(20)15-16-12-14-21(4-2)19-11-6-5-10-18(16)19/h5-15H,3-4H2,1-2H3/q+1
InChIKeyXGMYPNDHMGJDGJ-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': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline?
The IUPAC name of 1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline (CID 53422459) is 1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline.
What is the SMILES notation for 1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline?
The canonical SMILES for 1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline is CCN1C=CC(=Cc2cccc[n+]2CC)c2ccccc21.
What is the InChIKey of 1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline?
The InChIKey is XGMYPNDHMGJDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2/c1-3-20-13-8-7-9-17(20)15-16-12-14-21(4-2)19-11-6-5-10-18(16)19/h5-15H,3-4H2,1-2H3/q+1.
What are the key properties of 1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline?
1-ethyl-4-[(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-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline is sourced from PubChem (CID 53422459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).