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

C18H19IN2 — CID 45488339

IUPAC(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
SMILESCCN1/C(=C/c2cccc[n+]2C)C=Cc2ccccc21.[I-]
InChIInChI=1S/C18H19N2.HI/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;1H/q+1;/p-1
InChIKeyCIJYAIYBEGUCIE-UHFFFAOYSA-M
MW390.27 g/mol
LogP0.41
Rot. Bonds2

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

(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide (PubChem CID 45488339) has the molecular formula C18H19IN2 and a molecular weight of 390.27 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide.

Molecular Properties

Compound Name(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
PubChem CID45488339
Molecular FormulaC18H19IN2
Molecular Weight390.27 g/mol
Exact Mass390.06
IUPAC Name(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide
SMILESCCN1/C(=C/c2cccc[n+]2C)C=Cc2ccccc21.[I-]
InChIInChI=1S/C18H19N2.HI/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;1H/q+1;/p-1
InChIKeyCIJYAIYBEGUCIE-UHFFFAOYSA-M
XLogP0.41
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 5282443
CID 5282443
CID 21855
CID 21855
CID 7047
CID 7047
CID 4761
CID 4761
CID 15939
CID 15939
CID 7059
CID 7059
CID 15664
CID 15664
CID 442649
CID 442649
CID 19861
CID 19861
CID 5702129
CID 5702129
CID 61670
CID 61670
CID 7728
CID 7728

Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide?
The IUPAC name of (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide (CID 45488339) is (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide.
What is the SMILES notation for (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide?
The canonical SMILES for (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide is CCN1/C(=C/c2cccc[n+]2C)C=Cc2ccccc21.[I-].
What is the InChIKey of (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide?
The InChIKey is CIJYAIYBEGUCIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N2.HI/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;1H/q+1;/p-1.
What are the key properties of (2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide?
(2E)-1-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]quinoline iodide has a molecular weight of 390.27 g/mol, XLogP of 0.41, 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 iodide is sourced from PubChem (CID 45488339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).