2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide

C19H17IN2O3 — CID 24746867

IUPAC2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide
SMILESCC[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)ccc2ccccc21.[I-]
InChIInChI=1S/C19H16N2O3.HI/c1-2-20-16(9-7-14-5-3-4-6-18(14)20)10-8-15-13-17(21(23)24)11-12-19(15)22;/h3-13H,2H2,1H3;1H
InChIKeyLONQZLNYUNROJB-UHFFFAOYSA-N
MW448.26 g/mol
LogP0.94
Rot. Bonds4

About 2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide

2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide (PubChem CID 24746867) has the molecular formula C19H17IN2O3 and a molecular weight of 448.26 g/mol. Its IUPAC name is 2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide.

Molecular Properties

Compound Name2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide
PubChem CID24746867
Molecular FormulaC19H17IN2O3
Molecular Weight448.26 g/mol
Exact Mass448.03
IUPAC Name2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide
SMILESCC[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)ccc2ccccc21.[I-]
InChIInChI=1S/C19H16N2O3.HI/c1-2-20-16(9-7-14-5-3-4-6-18(14)20)10-8-15-13-17(21(23)24)11-12-19(15)22;/h3-13H,2H2,1H3;1H
InChIKeyLONQZLNYUNROJB-UHFFFAOYSA-N
XLogP0.94
TPSA67.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide?
The IUPAC name of 2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide (CID 24746867) is 2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide.
What is the SMILES notation for 2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide?
The canonical SMILES for 2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide is CC[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)ccc2ccccc21.[I-].
What is the InChIKey of 2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide?
The InChIKey is LONQZLNYUNROJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3.HI/c1-2-20-16(9-7-14-5-3-4-6-18(14)20)10-8-15-13-17(21(23)24)11-12-19(15)22;/h3-13H,2H2,1H3;1H.
What are the key properties of 2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide?
2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide has a molecular weight of 448.26 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide is sourced from PubChem (CID 24746867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).