1-ethyl-3-methoxypyridin-1-ium

C8H12NO+ — CID 23336886

IUPAC1-ethyl-3-methoxypyridin-1-ium
SMILESCC[n+]1cccc(OC)c1
InChIInChI=1S/C8H12NO/c1-3-9-6-4-5-8(7-9)10-2/h4-7H,3H2,1-2H3/q+1
InChIKeyLBWADRBQSMHSCY-UHFFFAOYSA-N
MW138.19 g/mol
LogP1.00
Rot. Bonds2

About 1-ethyl-3-methoxypyridin-1-ium

1-ethyl-3-methoxypyridin-1-ium (PubChem CID 23336886) has the molecular formula C8H12NO+ and a molecular weight of 138.19 g/mol. Its IUPAC name is 1-ethyl-3-methoxypyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-3-methoxypyridin-1-ium
PubChem CID23336886
Molecular FormulaC8H12NO+
Molecular Weight138.19 g/mol
Exact Mass138.09
IUPAC Name1-ethyl-3-methoxypyridin-1-ium
SMILESCC[n+]1cccc(OC)c1
InChIInChI=1S/C8H12NO/c1-3-9-6-4-5-8(7-9)10-2/h4-7H,3H2,1-2H3/q+1
InChIKeyLBWADRBQSMHSCY-UHFFFAOYSA-N
XLogP1.00
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 51.00
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

3-methoxypyridin-1-ium-1-amine
CID 3828755
ethyl 3-methoxypyridin-1-ium-1-carboxylate chloride
CID 15013823
bis(1-ethyl-3-methylpyridin-1-ium);sulfate
CID 175511752
3-butyl-1-ethylpyridin-1-ium fluoride
CID 171571607
anisole;argon;propane
CID 165043377
1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium
CID 21333644
1-ethyl-3-hexylpyridin-1-ium
CID 69392569
1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate
CID 140682889
3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 169077655
1-[(3-methoxyphenyl)methyl]pyridin-1-ium chloride
CID 15047337
3-butyl-1-ethylpyridin-1-ium cyanide
CID 171570730
1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331585

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methoxypyridin-1-ium?
The IUPAC name of 1-ethyl-3-methoxypyridin-1-ium (CID 23336886) is 1-ethyl-3-methoxypyridin-1-ium.
What is the SMILES notation for 1-ethyl-3-methoxypyridin-1-ium?
The canonical SMILES for 1-ethyl-3-methoxypyridin-1-ium is CC[n+]1cccc(OC)c1.
What is the InChIKey of 1-ethyl-3-methoxypyridin-1-ium?
The InChIKey is LBWADRBQSMHSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12NO/c1-3-9-6-4-5-8(7-9)10-2/h4-7H,3H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-methoxypyridin-1-ium?
1-ethyl-3-methoxypyridin-1-ium has a molecular weight of 138.19 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methoxypyridin-1-ium is sourced from PubChem (CID 23336886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).