2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol

C16H18NO2+ — CID 6489963

IUPAC2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
SMILESCCOc1cc(/C=C/c2cccc[n+]2C)ccc1O
InChIInChI=1S/C16H17NO2/c1-3-19-16-12-13(8-10-15(16)18)7-9-14-6-4-5-11-17(14)2/h4-12H,3H2,1-2H3/p+1
InChIKeyVKOPSUULTURNDZ-UHFFFAOYSA-O
MW256.32 g/mol
LogP2.79
Rot. Bonds4

About 2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol

2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol (PubChem CID 6489963) has the molecular formula C16H18NO2+ and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
PubChem CID6489963
Molecular FormulaC16H18NO2+
Molecular Weight256.32 g/mol
Exact Mass256.13
IUPAC Name2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
SMILESCCOc1cc(/C=C/c2cccc[n+]2C)ccc1O
InChIInChI=1S/C16H17NO2/c1-3-19-16-12-13(8-10-15(16)18)7-9-14-6-4-5-11-17(14)2/h4-12H,3H2,1-2H3/p+1
InChIKeyVKOPSUULTURNDZ-UHFFFAOYSA-O
XLogP2.79
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.79
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-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol?
The IUPAC name of 2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol (CID 6489963) is 2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol.
What is the SMILES notation for 2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol?
The canonical SMILES for 2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol is CCOc1cc(/C=C/c2cccc[n+]2C)ccc1O.
What is the InChIKey of 2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol?
The InChIKey is VKOPSUULTURNDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17NO2/c1-3-19-16-12-13(8-10-15(16)18)7-9-14-6-4-5-11-17(14)2/h4-12H,3H2,1-2H3/p+1.
What are the key properties of 2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol?
2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol has a molecular weight of 256.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol is sourced from PubChem (CID 6489963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).