2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride

C17H15ClN2O — CID 135534381

IUPAC2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride
SMILESC[n+]1ccccc1/C=C/c1ccc2cccc(O)c2n1.[Cl-]
InChIInChI=1S/C17H14N2O.ClH/c1-19-12-3-2-6-15(19)11-10-14-9-8-13-5-4-7-16(20)17(13)18-14;/h2-12H,1H3;1H
InChIKeyBYHUUEMAOFMBQK-UHFFFAOYSA-N
MW298.77 g/mol
LogP-0.06
Rot. Bonds2

About 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride

2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride (PubChem CID 135534381) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride.

Molecular Properties

Compound Name2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride
PubChem CID135534381
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride
SMILESC[n+]1ccccc1/C=C/c1ccc2cccc(O)c2n1.[Cl-]
InChIInChI=1S/C17H14N2O.ClH/c1-19-12-3-2-6-15(19)11-10-14-9-8-13-5-4-7-16(20)17(13)18-14;/h2-12H,1H3;1H
InChIKeyBYHUUEMAOFMBQK-UHFFFAOYSA-N
XLogP-0.06
TPSA37.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-2-yl)ethenyl]quinolin-8-ol chloride?
The IUPAC name of 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride (CID 135534381) is 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride.
What is the SMILES notation for 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride?
The canonical SMILES for 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride is C[n+]1ccccc1/C=C/c1ccc2cccc(O)c2n1.[Cl-].
What is the InChIKey of 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride?
The InChIKey is BYHUUEMAOFMBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O.ClH/c1-19-12-3-2-6-15(19)11-10-14-9-8-13-5-4-7-16(20)17(13)18-14;/h2-12H,1H3;1H.
What are the key properties of 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride?
2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride has a molecular weight of 298.77 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]quinolin-8-ol chloride is sourced from PubChem (CID 135534381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).