1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride

C12H14Cl2NO+ — CID 175485719

IUPAC1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride
SMILESCOc1ccc(-[n+]2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C12H12NO.2ClH/c1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;;/h2-10H,1H3;2*1H/q+1;;
InChIKeyQRXUEXOCZZPOBH-UHFFFAOYSA-N
MW259.16 g/mol
LogP2.82
Rot. Bonds2

About 1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride

1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride (PubChem CID 175485719) has the molecular formula C12H14Cl2NO+ and a molecular weight of 259.16 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride.

Molecular Properties

Compound Name1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride
PubChem CID175485719
Molecular FormulaC12H14Cl2NO+
Molecular Weight259.16 g/mol
Exact Mass258.04
IUPAC Name1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride
SMILESCOc1ccc(-[n+]2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C12H12NO.2ClH/c1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;;/h2-10H,1H3;2*1H/q+1;;
InChIKeyQRXUEXOCZZPOBH-UHFFFAOYSA-N
XLogP2.82
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-(4-methoxyphenyl)-3-phenylimidazol-1-ium tetrafluoroborate
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1,4-dimethoxybenzene;molecular nitrogen;hydrochloride
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1-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium
CID 12925199
1-[(4-methoxyphenyl)-pyridin-1-ium-1-ylmethyl]pyridin-1-ium dibromide
CID 10694293
anisole;trihydrofluoride
CID 174796385
CID 172685187
CID 172685187
anisole;trifluoroborane
CID 174665057
acetylene;anisole
CID 86033716
1-phenylpyridin-1-ium acetate
CID 139243497

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride?
The IUPAC name of 1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride (CID 175485719) is 1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride.
What is the SMILES notation for 1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride?
The canonical SMILES for 1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride is COc1ccc(-[n+]2ccccc2)cc1.Cl.Cl.
What is the InChIKey of 1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride?
The InChIKey is QRXUEXOCZZPOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NO.2ClH/c1-14-12-7-5-11(6-8-12)13-9-3-2-4-10-13;;/h2-10H,1H3;2*1H/q+1;;.
What are the key properties of 1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride?
1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride has a molecular weight of 259.16 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride is sourced from PubChem (CID 175485719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).