2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol

C15H15INO+ — CID 91458265

IUPAC2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol
SMILESOc1ccccc1C=Cc1cccc[n+]1CCI
InChIInChI=1S/C15H14INO/c16-10-12-17-11-4-3-6-14(17)9-8-13-5-1-2-7-15(13)18/h1-9,11H,10,12H2/p+1
InChIKeyMDSSLJWMKZYBQB-UHFFFAOYSA-O
MW352.20 g/mol
LogP3.29
Rot. Bonds4

About 2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol

2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol (PubChem CID 91458265) has the molecular formula C15H15INO+ and a molecular weight of 352.20 g/mol. Its IUPAC name is 2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol.

Molecular Properties

Compound Name2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol
PubChem CID91458265
Molecular FormulaC15H15INO+
Molecular Weight352.20 g/mol
Exact Mass352.02
IUPAC Name2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol
SMILESOc1ccccc1C=Cc1cccc[n+]1CCI
InChIInChI=1S/C15H14INO/c16-10-12-17-11-4-3-6-14(17)9-8-13-5-1-2-7-15(13)18/h1-9,11H,10,12H2/p+1
InChIKeyMDSSLJWMKZYBQB-UHFFFAOYSA-O
XLogP3.29
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide
CID 10072245
2-[2-[(E)-2-(2-aminophenyl)ethenyl]pyridin-1-ium-1-yl]ethanethiol
CID 89323990
methanol;2-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenol;iodide
CID 139055816
2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 129246766
2-[2-[(E)-2-(1-benzothiophen-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23787849
2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23872665
2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23815996
2-[2-[(E)-2-(1-methylindol-3-yl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23757891
5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid
CID 59693534
2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol
CID 87743068
2-[(E)-2-[1-[(E)-3-phenylprop-2-enyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
CID 21235860
6-[2-[(E)-2-(4-fluorophenyl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
CID 23815962

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol?
The IUPAC name of 2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol (CID 91458265) is 2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol.
What is the SMILES notation for 2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol?
The canonical SMILES for 2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol is Oc1ccccc1C=Cc1cccc[n+]1CCI.
What is the InChIKey of 2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol?
The InChIKey is MDSSLJWMKZYBQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14INO/c16-10-12-17-11-4-3-6-14(17)9-8-13-5-1-2-7-15(13)18/h1-9,11H,10,12H2/p+1.
What are the key properties of 2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol?
2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol has a molecular weight of 352.20 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-iodoethyl)pyridin-1-ium-2-yl]ethenyl]phenol is sourced from PubChem (CID 91458265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).