2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium

C15H18NO+ — CID 21333712

IUPAC2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium
SMILESCc1cccc(OCC[n+]2ccccc2C)c1
InChIInChI=1S/C15H18NO/c1-13-6-5-8-15(12-13)17-11-10-16-9-4-3-7-14(16)2/h3-9,12H,10-11H2,1-2H3/q+1
InChIKeyYMGQDSFODVXKDS-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.67
Rot. Bonds4

About 2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium

2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium (PubChem CID 21333712) has the molecular formula C15H18NO+ and a molecular weight of 228.31 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium
PubChem CID21333712
Molecular FormulaC15H18NO+
Molecular Weight228.31 g/mol
Exact Mass228.14
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium
SMILESCc1cccc(OCC[n+]2ccccc2C)c1
InChIInChI=1S/C15H18NO/c1-13-6-5-8-15(12-13)17-11-10-16-9-4-3-7-14(16)2/h3-9,12H,10-11H2,1-2H3/q+1
InChIKeyYMGQDSFODVXKDS-UHFFFAOYSA-N
XLogP2.67
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.67
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

1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium
CID 21333848
4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide
CID 159138090
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide
CID 157324121
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-(3-iodopropoxy)-3-methylbenzene
CID 64788353
1-methyl-3-pentadecoxybenzene
CID 154641822
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
methyl-[2-(3-methylphenoxy)ethyl]azanium
CID 7131761
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
1-ethoxy-3-[3-(3-methylphenoxy)propoxy]benzene
CID 2284499
1-hexadecoxy-3-methylbenzene
CID 154641790

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium (CID 21333712) is 2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium is Cc1cccc(OCC[n+]2ccccc2C)c1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium?
The InChIKey is YMGQDSFODVXKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO/c1-13-6-5-8-15(12-13)17-11-10-16-9-4-3-7-14(16)2/h3-9,12H,10-11H2,1-2H3/q+1.
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium?
2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium has a molecular weight of 228.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium is sourced from PubChem (CID 21333712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).