2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide

C13H14INO — CID 12957521

IUPAC2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide
SMILESCOc1ccc(-c2cccc[n+]2C)cc1.[I-]
InChIInChI=1S/C13H14NO.HI/c1-14-10-4-3-5-13(14)11-6-8-12(15-2)9-7-11;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyYYSZKACPTQASOP-UHFFFAOYSA-M
MW327.17 g/mol
LogP-0.81
Rot. Bonds2

About 2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide

2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide (PubChem CID 12957521) has the molecular formula C13H14INO and a molecular weight of 327.17 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide
PubChem CID12957521
Molecular FormulaC13H14INO
Molecular Weight327.17 g/mol
Exact Mass327.01
IUPAC Name2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide
SMILESCOc1ccc(-c2cccc[n+]2C)cc1.[I-]
InChIInChI=1S/C13H14NO.HI/c1-14-10-4-3-5-13(14)11-6-8-12(15-2)9-7-11;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyYYSZKACPTQASOP-UHFFFAOYSA-M
XLogP-0.81
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

methoxymethane;4-(1-methylpyridin-1-ium-2-yl)phenol
CID 163247384
2-[4-(4-methoxyphenyl)-2,6-diphenylphenyl]-1-methylpyridin-1-ium
CID 10482035
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
4-(4-methoxyphenyl)-1-methyl-2,6-diphenylpyridin-1-ium
CID 2326756
1-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium
CID 12925199
2-[(4-methoxyphenoxy)methyl]-1-methylpyridin-1-ium
CID 852380
3,5-bis(1-methylpyridin-1-ium-2-yl)pyridine
CID 145493796
(E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate
CID 135069441
2-(2-methoxy-3-phenylphenyl)-1-methylpyridin-1-ium
CID 170543584
2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride
CID 13434923
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
1-methyl-2,6-bis(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 58150990

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide?
The IUPAC name of 2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide (CID 12957521) is 2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide?
The canonical SMILES for 2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide is COc1ccc(-c2cccc[n+]2C)cc1.[I-].
What is the InChIKey of 2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide?
The InChIKey is YYSZKACPTQASOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO.HI/c1-14-10-4-3-5-13(14)11-6-8-12(15-2)9-7-11;/h3-10H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide?
2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide has a molecular weight of 327.17 g/mol, XLogP of -0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 12957521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).