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

C18H19N2+ — CID 7514091

IUPAC(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
SMILESCCN1/C(=C/c2cccc[n+]2C)C=Cc2ccccc21
InChIInChI=1S/C18H19N2/c1-3-20-17(14-16-9-6-7-13-19(16)2)12-11-15-8-4-5-10-18(15)20/h4-14H,3H2,1-2H3/q+1
InChIKeyLEZXWGQUHACTEN-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.41
Rot. Bonds2

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

(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline (PubChem CID 7514091) has the molecular formula C18H19N2+ and a molecular weight of 263.36 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline.

Molecular Properties

Compound Name(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
PubChem CID7514091
Molecular FormulaC18H19N2+
Molecular Weight263.36 g/mol
Exact Mass263.15
IUPAC Name(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline
SMILESCCN1/C(=C/c2cccc[n+]2C)C=Cc2ccccc21
InChIInChI=1S/C18H19N2/c1-3-20-17(14-16-9-6-7-13-19(16)2)12-11-15-8-4-5-10-18(15)20/h4-14H,3H2,1-2H3/q+1
InChIKeyLEZXWGQUHACTEN-UHFFFAOYSA-N
XLogP3.41
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline?
The IUPAC name of (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline (CID 7514091) is (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline.
What is the SMILES notation for (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline?
The canonical SMILES for (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline is CCN1/C(=C/c2cccc[n+]2C)C=Cc2ccccc21.
What is the InChIKey of (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline?
The InChIKey is LEZXWGQUHACTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N2/c1-3-20-17(14-16-9-6-7-13-19(16)2)12-11-15-8-4-5-10-18(15)20/h4-14H,3H2,1-2H3/q+1.
What are the key properties of (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline?
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline has a molecular weight of 263.36 g/mol, XLogP of 3.41, 2 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-methylpyridin-1-ium-2-yl)methylidene]quinoline is sourced from PubChem (CID 7514091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).