[2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide

C19H17IN2O2 — CID 54612106

IUPAC[2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide
SMILESCC(=O)Oc1cccc2ccc(/C=C/c3ccc[n+](C)c3)nc12.[I-]
InChIInChI=1S/C19H17N2O2.HI/c1-14(22)23-18-7-3-6-16-9-11-17(20-19(16)18)10-8-15-5-4-12-21(2)13-15;/h3-13H,1-2H3;1H/q+1;/p-1/b10-8+;
InChIKeyDYPBFPFBHULNEA-VRTOBVRTSA-M
MW432.26 g/mol
LogP0.16
Rot. Bonds3

About [2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide

[2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide (PubChem CID 54612106) has the molecular formula C19H17IN2O2 and a molecular weight of 432.26 g/mol. Its IUPAC name is [2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide.

Molecular Properties

Compound Name[2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide
PubChem CID54612106
Molecular FormulaC19H17IN2O2
Molecular Weight432.26 g/mol
Exact Mass432.03
IUPAC Name[2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide
SMILESCC(=O)Oc1cccc2ccc(/C=C/c3ccc[n+](C)c3)nc12.[I-]
InChIInChI=1S/C19H17N2O2.HI/c1-14(22)23-18-7-3-6-16-9-11-17(20-19(16)18)10-8-15-5-4-12-21(2)13-15;/h3-13H,1-2H3;1H/q+1;/p-1/b10-8+;
InChIKeyDYPBFPFBHULNEA-VRTOBVRTSA-M
XLogP0.16
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide?
The IUPAC name of [2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide (CID 54612106) is [2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide.
What is the SMILES notation for [2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide?
The canonical SMILES for [2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide is CC(=O)Oc1cccc2ccc(/C=C/c3ccc[n+](C)c3)nc12.[I-].
What is the InChIKey of [2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide?
The InChIKey is DYPBFPFBHULNEA-VRTOBVRTSA-M. The full InChI is InChI=1S/C19H17N2O2.HI/c1-14(22)23-18-7-3-6-16-9-11-17(20-19(16)18)10-8-15-5-4-12-21(2)13-15;/h3-13H,1-2H3;1H/q+1;/p-1/b10-8+;.
What are the key properties of [2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide?
[2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide has a molecular weight of 432.26 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(1-methylpyridin-1-ium-3-yl)ethenyl]quinolin-8-yl] acetate iodide is sourced from PubChem (CID 54612106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).