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

C23H23N2+ — CID 5484463

IUPAC(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline
SMILESCCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIInChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1
InChIKeyAGJZCWVTGOVGBS-UHFFFAOYSA-N
MW327.45 g/mol
LogP5.04
Rot. Bonds3

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

(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline (PubChem CID 5484463) has the molecular formula C23H23N2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline.

Molecular Properties

Compound Name(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline
PubChem CID5484463
Molecular FormulaC23H23N2+
Molecular Weight327.45 g/mol
Exact Mass327.19
IUPAC Name(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline
SMILESCCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIInChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1
InChIKeyAGJZCWVTGOVGBS-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': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline?
The IUPAC name of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline (CID 5484463) is (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline.
What is the SMILES notation for (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline?
The canonical SMILES for (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline is CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.
What is the InChIKey of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline?
The InChIKey is AGJZCWVTGOVGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1.
What are the key properties of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline?
(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-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 (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline is sourced from PubChem (CID 5484463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).