2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate

C15H18INO3 — CID 139071802

IUPAC2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate
SMILESCOc1ccc(/C=C/c2cc[n+](C)cc2)cc1O.O.[I-]
InChIInChI=1S/C15H15NO2.HI.H2O/c1-16-9-7-12(8-10-16)3-4-13-5-6-15(18-2)14(17)11-13;;/h3-11H,1-2H3;1H;1H2/b4-3+;;
InChIKeyAUYIWDRXFWHROB-CZEFNJPISA-N
MW387.22 g/mol
LogP-1.42
Rot. Bonds3

About 2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate

2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate (PubChem CID 139071802) has the molecular formula C15H18INO3 and a molecular weight of 387.22 g/mol. Its IUPAC name is 2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate.

Molecular Properties

Compound Name2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate
PubChem CID139071802
Molecular FormulaC15H18INO3
Molecular Weight387.22 g/mol
Exact Mass387.03
IUPAC Name2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate
SMILESCOc1ccc(/C=C/c2cc[n+](C)cc2)cc1O.O.[I-]
InChIInChI=1S/C15H15NO2.HI.H2O/c1-16-9-7-12(8-10-16)3-4-13-5-6-15(18-2)14(17)11-13;;/h3-11H,1-2H3;1H;1H2/b4-3+;;
InChIKeyAUYIWDRXFWHROB-CZEFNJPISA-N
XLogP-1.42
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[(Z)-2-phenylethenyl]phenol
CID 6473980
2-methoxy-5-(2-pyridin-4-ylethenyl)phenol
CID 54474523
2-methoxy-5-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;iodide;hydrate
CID 139071916
4-[(E)-2-(2,5-dimethoxyphenyl)ethenyl]-1-methylpyridin-1-ium iodide
CID 171668959
2-methoxy-5-[(E)-2-naphthalen-2-ylethenyl]phenol
CID 11231216
5-but-1-enyl-2-methoxyphenol
CID 154188368
5-(3-hydroxyprop-1-enyl)-2-methoxyphenol
CID 79334673
5-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-2,3-dimethoxyphenol
CID 5386528
5-(3-chloroprop-1-enyl)-2-methoxyphenol
CID 169477190
4-[2-(4-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960038
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol iodide
CID 14260711

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate?
The IUPAC name of 2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate (CID 139071802) is 2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate.
What is the SMILES notation for 2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate?
The canonical SMILES for 2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate is COc1ccc(/C=C/c2cc[n+](C)cc2)cc1O.O.[I-].
What is the InChIKey of 2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate?
The InChIKey is AUYIWDRXFWHROB-CZEFNJPISA-N. The full InChI is InChI=1S/C15H15NO2.HI.H2O/c1-16-9-7-12(8-10-16)3-4-13-5-6-15(18-2)14(17)11-13;;/h3-11H,1-2H3;1H;1H2/b4-3+;;.
What are the key properties of 2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate?
2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate has a molecular weight of 387.22 g/mol, XLogP of -1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide;hydrate is sourced from PubChem (CID 139071802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).