(2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide

C19H21IN2 — CID 12004675

IUPAC(2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide
SMILESCCN1/C(=C/c2cc[n+](C)cc2)C=Cc2cc(C)ccc21.[I-]
InChIInChI=1S/C19H21N2.HI/c1-4-21-18(14-16-9-11-20(3)12-10-16)7-6-17-13-15(2)5-8-19(17)21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyXNFQDLBUBKNRGX-UHFFFAOYSA-M
MW404.30 g/mol
LogP0.72
Rot. Bonds2

About (2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide

(2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide (PubChem CID 12004675) has the molecular formula C19H21IN2 and a molecular weight of 404.30 g/mol. Its IUPAC name is (2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide.

Molecular Properties

Compound Name(2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide
PubChem CID12004675
Molecular FormulaC19H21IN2
Molecular Weight404.30 g/mol
Exact Mass404.07
IUPAC Name(2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide
SMILESCCN1/C(=C/c2cc[n+](C)cc2)C=Cc2cc(C)ccc21.[I-]
InChIInChI=1S/C19H21N2.HI/c1-4-21-18(14-16-9-11-20(3)12-10-16)7-6-17-13-15(2)5-8-19(17)21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyXNFQDLBUBKNRGX-UHFFFAOYSA-M
XLogP0.72
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide?
The IUPAC name of (2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide (CID 12004675) is (2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide.
What is the SMILES notation for (2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide?
The canonical SMILES for (2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide is CCN1/C(=C/c2cc[n+](C)cc2)C=Cc2cc(C)ccc21.[I-].
What is the InChIKey of (2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide?
The InChIKey is XNFQDLBUBKNRGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N2.HI/c1-4-21-18(14-16-9-11-20(3)12-10-16)7-6-17-13-15(2)5-8-19(17)21;/h5-14H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide?
(2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide has a molecular weight of 404.30 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-ethyl-6-methyl-2-[(1-methylpyridin-1-ium-4-yl)methylidene]quinoline iodide is sourced from PubChem (CID 12004675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).